5-Bromo-1,2,4-triazole-3-carbonitrile

Introduction

CAS No. :	1427475-12-4	MDL No. :	MFCD23381102
Formula :	C3HBrN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUWSMKDRNSIONG-UHFFFAOYSA-N
M.W :	172.97	Pubchem ID :	86222763
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.8
TPSA :	65.36 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.16 mg/ml ; 0.00668 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	0.992 mg/ml ; 0.00573 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.76 mg/ml ; 0.016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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

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