1-(3-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase ID: 277076
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(ncnc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1cncn1
• InChI: InChI=1S/C9H9N3O/c1-13-9-4-2-3-8(5-9)12-7-10-6-11-12/h2-7H,1H3
• InChIKey: RVXYBZJWRMTUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3-methoxyphenyl)-1,2,4-triazole
• Synonyms: 1-(3-methoxyphenyl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD19686312
• PubChem SID: 164332986
• PubChem CID: 54594479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2147757
• LogD (pH = 7.4): 1.2148722
• Log P: 1.2148734
• Molar Refractivity: 50.057 cm^3
• Polarizability: 19.03709 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%