1H-1,2,3-Triazol-1-amine

Introduction

CAS No. :	584-14-5	MDL No. :	MFCD01874348
Formula :	C2H4N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPSUGQWRVNRJEE-UHFFFAOYSA-N
M.W :	84.08	Pubchem ID :	3825723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	20.16
TPSA :	56.73 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	-0.56
Log Po/w (WLOGP) :	-1.0
Log Po/w (MLOGP) :	-0.87
Log Po/w (SILICOS-IT) :	-0.55
Consensus Log Po/w :	-0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	19.9 mg/ml ; 0.237 mol/l
Class :	Very soluble
Log S (Ali) :	-0.16
Solubility :	58.0 mg/ml ; 0.69 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.43
Solubility :	227.0 mg/ml ; 2.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3263
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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