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

• ChemBase ID: 41149
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1(ncnc1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-7H
• InChIKey: TVEJNWMWDIXPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(1,2,4-triazol-1-yl)benzaldehyde
• Synonyms: 4-(1H-1,2,4-Triazol-1-yl)benzaldehyde; 4-[1,2,4]Triazol-1-yl-benzaldehyde; 4-(1H-1,2,4-Triazol-1-yl)benzenecarbaldehyde

Database IDs

• CAS Number: 27996-86-7
• MDL Number: MFCD02681969
• PubChem SID: 162045912
• PubChem CID: 2776488

CALCULATED PROPERTIES

• Log P: 1.085047
• Molar Refractivity: 50.1778 cm^3
• Polarizability: 18.413918 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0849491
• LogD (pH = 7.4): 1.0850458

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C; 149 - 151 °C; 149-151°C
• Hydrophobicity(logP): 1.202

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%