1-Methyl-1,2,4-triazole

Introduction

CAS No. :	6086-21-1	MDL No. :	MFCD01076192
Formula :	C3H5N3	Boiling Point :	No data available
Linear Structure Formula :	C2H2N3(CH3)	InChI Key :	MWZDIEIXRBWPLG-UHFFFAOYSA-N
M.W :	83.09	Pubchem ID :	22459
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	8.87 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (Ali) :	-0.2
Solubility :	52.9 mg/ml ; 0.637 mol/l
Class :	Very 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 :	1.18

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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