3-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde

• ChemBase ID: 92564
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1cncn1Cc1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C10H9N3O/c14-6-10-3-1-2-9(4-10)5-13-8-11-7-12-13/h1-4,6-8H,5H2
• InChIKey: IBVURYHFXBPNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 3-(1,2,4-triazol-1-ylmethyl)benzaldehyde
• Synonyms: 3-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde; 3-(1H-1,2,4-Triazol-1-ylmethyl)benzaldehyde 97%

Database IDs

• CAS Number: 876316-30-2
• MDL Number: MFCD08271928
• PubChem SID: 162079262
• PubChem CID: 22360585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1513392
• LogD (pH = 7.4): 1.1515589
• Log P: 1.1515617
• Molar Refractivity: 65.3321 cm^3
• Polarizability: 19.504961 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-55.5°C

Safety Information

• Storage Warning: Flammable/Harmful

Product Information

• Purity: 97%