5-Iodo-1,4-dimethyl-1H-1,2,3-triazole

Introduction

CAS No. :	1346818-62-9	MDL No. :	MFCD28962625
Formula :	C4H6IN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BFFCUDCDYJFFAJ-UHFFFAOYSA-N
M.W :	223.02	Pubchem ID :	67465643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.97
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.51 mg/ml ; 0.00676 mol/l
Class :	Soluble
Log S (Ali) :	-1.0
Solubility :	22.6 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.79 mg/ml ; 0.017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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