5-(Trifluoromethyl)-4H-1,2,4-triazole-3-thiol

Introduction

CAS No. :	68744-64-9	MDL No. :	MFCD11205085
Formula :	C3H2F3N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GNXURBGECTYCRJ-UHFFFAOYSA-N
M.W :	169.13	Pubchem ID :	2724175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.64
TPSA :	80.37 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.03 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.19 mg/ml ; 0.00704 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.37 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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