1H-1,2,4-Triazol-5-ol

Introduction

CAS No. :	122333-32-8	MDL No. :	MFCD18807024
Formula :	C2H3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZTSCEYDCZBRCJ-UHFFFAOYSA-N
M.W :	85.06	Pubchem ID :	135436542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	18.41
TPSA :	61.8 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.15
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-1.69
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	-0.27

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 :	9.35 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	13.3 mg/ml ; 0.156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	56.2 mg/ml ; 0.661 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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