16691-43-3 3-Amino-1H-1,2,4-triazole-5-thiol

Introduction

CAS No. :	16691-43-3	MDL No. :	MFCD00005231
Formula :	C2H4N4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WZUUZPAYWFIBDF-UHFFFAOYSA-N
M.W :	116.15	Pubchem ID :	2723869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.04
TPSA :	106.39 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-1.42
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	7.96 mg/ml ; 0.0685 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	1.43 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	32.0 mg/ml ; 0.275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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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