1-(4-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase ID: 277069
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(ncnc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C9H9N3O/c1-13-9-4-2-8(3-5-9)12-7-10-6-11-12/h2-7H,1H3
• InChIKey: HXCCOAUMJBFQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-1,2,4-triazole
• Synonyms: 1-(4-methoxyphenyl)-1H-1,2,4-triazole; 1-(4-Methoxyphenyl)-1H-1,2,4-triazole; 1-(4-甲氧基苯基)-1H-1,2,4-三唑

Database IDs

• CAS Number: 68377-33-3
• MDL Number: MFCD12407079
• PubChem SID: 164332979
• PubChem CID: 11084390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2147756
• LogD (pH = 7.4): 1.2148722
• Log P: 1.2148734
• Molar Refractivity: 50.057 cm^3
• Polarizability: 19.033335 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C
• Hydrophobicity(logP): 1.263

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: 95%; 99%