1-[4-(chloromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 44715
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(ncnc1)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C9H8ClN3/c10-5-8-1-3-9(4-2-8)13-7-11-6-12-13/h1-4,6-7H,5H2
• InChIKey: UBMMNZIASWFWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[4-(chloromethyl)phenyl]-1,2,4-triazole
• Synonyms: 1-[4-(Chloromethyl)phenyl]-1H-1,2,4-triazole

Database IDs

• CAS Number: 143426-53-3
• MDL Number: MFCD09972271
• PubChem SID: 162049478
• PubChem CID: 25918938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9596889
• LogD (pH = 7.4): 1.9597856
• Log P: 1.9597868
• Molar Refractivity: 53.4607 cm^3
• Polarizability: 20.174706 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%