1-Ethyl-1,2,4-triazole

Introduction

CAS No. :	16778-70-4	MDL No. :	MFCD07367971
Formula :	C4H7N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FEOIYPLRWRCSMS-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	519305
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 :	0.0
Molar Refractivity :	26.09
TPSA :	30.71 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	20.7 mg/ml ; 0.213 mol/l
Class :	Very soluble
Log S (Ali) :	0.19
Solubility :	150.0 mg/ml ; 1.54 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	17.5 mg/ml ; 0.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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

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