N-[4-(4H-1,2,4-triazol-4-yl)phenyl]acetamide

• ChemBase ID: 302356
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: CC(=O)Nc1ccc(cc1)n1cnnc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C10H10N4O/c1-8(15)13-9-2-4-10(5-3-9)14-6-11-12-7-14/h2-7H,1H3,(H,13,15)
• InChIKey: RBAFMDFJFDEJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4H-1,2,4-triazol-4-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
• Synonyms: 4-(4-Acetamidophenyl)-1,2,4-triazole; 4'-(1,2,4-Triazol-4-yl)acetanilide; 4'-(12,4-三噁唑-4-基)乙腈

Database IDs

• CAS Number: 154594-15-7
• EC Number: 000-000-0
• MDL Number: MFCD01075653
• Beilstein Number: 7639486

CALCULATED PROPERTIES

• Acid pKa: 15.750883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0135332085
• LogD (pH = 7.4): 0.013667302
• Log P: 0.013669014
• Molar Refractivity: 69.0856 cm^3
• Polarizability: 21.410942 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284-286°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%