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

Introduction

CAS No. :	40594-98-7	MDL No. :	MFCD08704296
Formula :	C5H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMGCDMZWMQQHMI-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	6419107
Synonyms :		Chemical Name :	Ethyl 1H-1,2,3-triazole-5-carboxylate

Physicochemical Properties

Num. heavy atoms :	10
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 :	32.47
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	13.3 mg/ml ; 0.0943 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	8.81 mg/ml ; 0.0624 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	6.79 mg/ml ; 0.0481 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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