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

Introduction

CAS No. :	1003-35-6	MDL No. :	MFCD00970120
Formula :	C2H4N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOHBRLLZSIGHDE-UHFFFAOYSA-N
M.W :	100.08	Pubchem ID :	135481969
Synonyms :		Chemical Name :	5-Amino-1H-1,2,4-triazol-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	23.61
TPSA :	87.56 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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.67
Log Po/w (XLOGP3) :	-1.38
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	-1.8
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	-0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	76.0 mg/ml ; 0.759 mol/l
Class :	Very soluble
Log S (Ali) :	0.04
Solubility :	110.0 mg/ml ; 1.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	46.6 mg/ml ; 0.466 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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