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

• ChemBase ID: 92563
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1cncn1c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)n1cncn1
• InChI: InChI=1S/C9H7N3O/c13-5-8-2-1-3-9(4-8)12-7-10-6-11-12/h1-7H
• InChIKey: YGKBHMJLDGOYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 868755-54-8
• MDL Number: MFCD08271896
• PubChem SID: 162079261
• PubChem CID: 18525741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0849493
• LogD (pH = 7.4): 1.0850458
• Log P: 1.085047
• Molar Refractivity: 50.1778 cm^3
• Polarizability: 18.413748 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114.5-115.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%