4-Methyl-4H-1,2,4-triazole

Introduction

CAS No. :	10570-40-8	MDL No. :	MFCD00490021
Formula :	C3H5N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XILPCSMEKCBYFO-UHFFFAOYSA-N
M.W :	83.09	Pubchem ID :	66354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.28
TPSA :	30.71 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	20.3 mg/ml ; 0.244 mol/l
Class :	Very soluble
Log S (Ali) :	0.4
Solubility :	207.0 mg/ml ; 2.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	40.5 mg/ml ; 0.488 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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