2H-1,2,4-triazole-3-carbonitrile

Introduction

CAS No. :	3641-10-9	MDL No. :	MFCD11505654
Formula :	C3H2N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GUQHFZFTGHNVDG-UHFFFAOYSA-N
M.W :	94.07	Pubchem ID :	7023411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.1
TPSA :	65.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-1.53
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	-0.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	9.92 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	10.2 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	13.0 mg/ml ; 0.138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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