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

• ChemBase ID: 101277
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1cnn(c1)Cc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C10H9N3O/c14-6-10-3-1-9(2-4-10)5-13-8-11-7-12-13/h1-4,6-8H,5H2
• InChIKey: XEPIORKIFKJATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 859850-94-5
• MDL Number: MFCD07772868
• PubChem SID: 162087520
• PubChem CID: 7164655

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: 19.505009 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%