1-Tosyl-1H-1,2,4-triazole

Introduction

CAS No. :	13578-51-3	MDL No. :	MFCD00458591
Formula :	C9H9N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFWABQNSSIQCLB-UHFFFAOYSA-N
M.W :	223.25	Pubchem ID :	3505424
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.06
TPSA :	73.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.508 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.398 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.298 mg/ml ; 0.00134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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

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