1338226-21-3|3-(Chloromethyl)-4-methyl-1H-1,2,4-triazol-5(4H)-one

Introduction

CAS No. :	1338226-21-3	MDL No. :	MFCD22741615
Formula :	C4H6ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFJXSRWDORQRPQ-UHFFFAOYSA-N
M.W :	147.56	Pubchem ID :	58460043
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.87
TPSA :	50.68 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	11.7 mg/ml ; 0.0794 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	35.8 mg/ml ; 0.242 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	6.87 mg/ml ; 0.0466 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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