2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde

• ChemBase ID: 312556
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)C=O
• Canonical SMILES: Cc1cc(C)c(cc1Cn1cncn1)C=O
• InChI: InChI=1S/C12H13N3O/c1-9-3-10(2)12(6-16)4-11(9)5-15-8-13-7-14-15/h3-4,6-8H,5H2,1-2H3
• InChIKey: BXYIAQSNCWYCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)benzaldehyde
• Synonyms: 2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde

Database IDs

• CAS Number: 894365-26-5
• MDL Number: MFCD07162613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.178182
• LogD (pH = 7.4): 2.1784017
• Log P: 2.1784046
• Molar Refractivity: 75.4145 cm^3
• Polarizability: 23.030338 Å^3
• Polar Surface Area: 47.78 Å^2