1H-1,2,4-Triazole

Introduction

CAS No. :	288-88-0	MDL No. :	MFCD00005228
Formula :	C2H3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSPMIYGKQJPBQR-UHFFFAOYSA-N
M.W :	69.07	Pubchem ID :	9257
Synonyms :	s-Triazole;Pyrrodiazole	Chemical Name :	1H-1,2,4-Triazole

Physicochemical Properties

Num. heavy atoms :	5
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 :	16.38
TPSA :	41.57 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	6.88 mg/ml ; 0.0996 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	26.6 mg/ml ; 0.386 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	13.3 mg/ml ; 0.193 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P264-P270-P273-P280-P301+P312+P330-P305+P351+P338-P312-P337+P313-P405-P501	UN#:	N/A
Hazard Statements:	H302-H313-H319-H360-H402	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine