CAS 112809-25-3|4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile 97%|4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile|4-(1,2,4-triazol-1-ylmethyl)benzonitrile|4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile|1-(4-...

General Information

Structure

Molecular Formula

C₁₀H₈N₄

Molecular Mass

184.19732

Exact Mass

184.07489628

Charge

InChI

InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2

InChIKey

HQLYWHSJALKYOV-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(cc1)Cn1ncnc1

Isomeric Smiles

n1cncn1Cc1ccc(cc1)C#N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.294933

LogD (pH = 7.4)

1.2951528

Log P

1.2951555

Molar Refractivity

64.4697

Polarizability

19.436432

Polar Surface Area

54.5

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile 97%4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile1-(4-Cyanobenzyl)-1,2,4-triazole4-[(1,2,4-Triazol-1-yl)methyl]benzonitrile4-[(1H-1,2,4-Triazol-1-yl)methyl]benzonitrile4-1-(1,2,4-Triazolyl)-methyl-benzonitrile4-2[1-(1,2,4-Triazol-1-yl)methyl]benzonitrile

IUPAC name

4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile 4-[(1H-1,2,4-triazol-1-yl)methyl]benzonitrile

IUPAC Traditional name

4-(1,2,4-triazol-1-ylmethyl)benzonitrile

Names and Identifiers

Registration numbers

MDL Number

MFCD07368016

CAS Number

112809-25-3

PubChem SID

162079649