1-Methyl-1H-1,2,3-triazole-5-carbaldehyde

Introduction

CAS No. :	202931-88-2	MDL No. :	MFCD10696346
Formula :	C4H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFAQDMYUCHBIJL-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	21187507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.67
TPSA :	47.78 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	-0.52
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	-0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	28.1 mg/ml ; 0.253 mol/l
Class :	Very soluble
Log S (Ali) :	-0.01
Solubility :	107.0 mg/ml ; 0.966 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	54.2 mg/ml ; 0.488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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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