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1,5,6,7-Tetrahydrotetrazolo[1,5-b][1,2,4]triazine

ChemSpider ID: 13024189
Molecular Formula: C₃H₆N₆
Monoisotopic mass: 126.065392 Da
Systematic name

1,5,6,7-Tetrahydrotetrazolo[1,5-b][1,2,4]triazine
SMILES and InChIs

SMILES:

C1CNc2nnnn2N1 Copied

Std. InChI:

InChI=1S/C3H6N6/c1-2-5-9-3(4-1)6-7-8-9/h5H,1-2H2,(H,4,6,8) Copied

Std. InChIKey:

RNMCQEMQGJHTQF-UHFFFAOYSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

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

ACD/LogP:	-1.431	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.44	ACD/LogD (pH 7.4):	-1.43
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	3.93	ACD/KOC (pH 7.4):	3.97
#H bond acceptors:	6	#H bond donors:	2
#Freely Rotating Bonds:	0	Polar Surface Area:	67.66 Å²
Index of Refraction:	2.082	Molar Refractivity:	30.494 cm³
Molar Volume:	57.908 cm³	Polarizability:	12.089 10^-24cm³
Surface Tension:	124.698997497559 dyne/cm	Density:	2.178 g/cm³
Flash Point:	135.104 °C	Enthalpy of Vaporization:	53.98 kJ/mol
Boiling Point:	299.782 °C at 760 mmHg	Vapour Pressure:	0.00100000004749745 mmHg at 25°C

Click to predict properties on the Chemicalize site

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