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

• ChemBase ID: 284082
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1(ncnc1)c1c(cc(C=O)cc1)C
• Canonical SMILES: O=Cc1ccc(c(c1)C)n1cncn1
• InChI: InChI=1S/C10H9N3O/c1-8-4-9(5-14)2-3-10(8)13-7-11-6-12-13/h2-7H,1H3
• InChIKey: OOZQBLQAOVWUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(1H-1,2,4-triazol-1-yl)benzaldehyde
• IUPAC Traditional name: 3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde
• Synonyms: 3-methyl-4-(1H-1,2,4-triazol-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD16686148
• PubChem SID: 180669613
• PubChem CID: 54595859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.598371
• LogD (pH = 7.4): 1.5984672
• Log P: 1.5984684
• Molar Refractivity: 55.219 cm^3
• Polarizability: 20.177591 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%