3-Ethyl-1H-1,2,4-triazole

Introduction

CAS No. :	7411-16-7	MDL No. :	MFCD13188563
Formula :	C4H7N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDIPHBYZUMQFQV-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	23891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.16
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	3.68 mg/ml ; 0.0379 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	5.15 mg/ml ; 0.0531 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	2.61 mg/ml ; 0.0269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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