N-{1-[4-Allyl-5-({2-[(2-chloro-5-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]-2-hydroxyethyl}-4-methoxybenzamide

ChemSpider ID: 2819082
Molecular Formula: C₂₃H₂₃ClN₆O₆S
Average mass: 546.983276 Da
Monoisotopic mass: 546.108826 Da
Systematic name

N-{1-[4-Allyl-5-({2-[(2-chloro-5-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]-2-hydroxyethyl}-4-methoxybenzamide
SMILES and InChIs

SMILES:

O=C(Nc1cc([N+]([O-])=O)ccc1Cl)CSc2nnc(n2C\C=C)C(NC(=O)c3ccc(OC)cc3)CO Copied

Std. InChI:

InChI=1S/C23H23ClN6O6S/c1-3-10-29-21(19(12-31)26-22(33)14-4-7-16(36-2)8-5-14)27-28-23(29)37-13-20(32)25-18-11-15(30(34)35)6-9-17(18)24/h3-9,11,19,31H,1,10,12-13H2,2H3,(H,25,32)(H,26,33) Copied

Std. InChIKey:

FJACPBABJQDOJZ-UHFFFAOYSA-N Copied
Cite this record
CSID:2819082, http://www.chemspider.com/Chemical-Structure.2819082.html (accessed 01:29, May 26, 2013) Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.453	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	1.45	ACD/LogD (pH 7.4):	1.45
ACD/BCF (pH 5.5):	7.49	ACD/BCF (pH 7.4):	7.49
ACD/KOC (pH 5.5):	147.06	ACD/KOC (pH 7.4):	147.03
#H bond acceptors:	12	#H bond donors:	3
#Freely Rotating Bonds:	13	Polar Surface Area:	189.49 Å²
Index of Refraction:	1.668	Molar Refractivity:	138.72 cm³
Molar Volume:	372.148 cm³	Polarizability:	54.993 10^-24cm³
Surface Tension:	60.0870018005371 dyne/cm	Density:	1.47 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Spectra

CIFs

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.05
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00

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N-{1-[4-Allyl-5-({2-[(2-chloro-5-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]-2-hydroxyethyl}-4-methoxybenzamide

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Std. InChI:

Std. InChIKey:

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N-{1-[4-Allyl-5-({2-[(2-chloro-5-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]-2-hydroxyethyl}-4-methoxybenzamide

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