Methyl 1H-1,2,4-triazole-3-carboxylate

Introduction

CAS No. :	4928-88-5	MDL No. :	MFCD00135989
Formula :	C4H5N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QMPFMODFBNEYJH-UHFFFAOYSA-N
M.W :	127.10	Pubchem ID :	2735089
Synonyms :		Chemical Name :	Methyl 1H-1,2,4-triazole-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.66
TPSA :	67.87 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.41
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	12.3 mg/ml ; 0.0968 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	8.94 mg/ml ; 0.0703 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	16.0 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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