1,4-Dimethyl-1H-1,2,3-triazole

Introduction

CAS No. :	60166-43-0	MDL No. :	MFCD25976433
Formula :	C4H7N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OJAWOLWHEQUTDE-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	15257142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.25
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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	9.12 mg/ml ; 0.0939 mol/l
Class :	Very soluble
Log S (Ali) :	-0.29
Solubility :	49.9 mg/ml ; 0.513 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	18.2 mg/ml ; 0.187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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