3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one

Introduction

CAS No. :	252742-72-6	MDL No. :	MFCD07776630
Formula :	C3H4ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLRBJVJEQXBAAI-UHFFFAOYSA-N
M.W :	133.54	Pubchem ID :	135546685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.97
TPSA :	61.54 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	14.5 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	28.1 mg/ml ; 0.21 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.34 mg/ml ; 0.0175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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