81606-79-3 2-(1,2,4-Triazol-1-yl)acetonitrile

Introduction

CAS No. :	81606-79-3	MDL No. :	MFCD00792910
Formula :	C4H4N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZEDZBEBBGBQWBP-UHFFFAOYSA-N
M.W :	108.10	Pubchem ID :	2764838
Synonyms :		Chemical Name :	2-(1,2,4-Triazol-1-yl)acetonitrile

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.84
TPSA :	54.5 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	-0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	15.7 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	28.3 mg/ml ; 0.262 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.46
Solubility :	37.3 mg/ml ; 0.345 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3439
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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