Ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate

Introduction

CAS No. :	774608-88-7	MDL No. :	MFCD11040186
Formula :	C5H6ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WBHBIABCHFSRAJ-UHFFFAOYSA-N
M.W :	175.57	Pubchem ID :	52987580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.48
TPSA :	67.87 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	0.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.71 mg/ml ; 0.00973 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.515 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.94 mg/ml ; 0.011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
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