2-methoxy-5-(4H-1,2,4-triazol-4-yl)aniline

• ChemBase ID: 31881
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1(c2cc(c(cc2)OC)N)cnnc1
• Canonical SMILES: COc1ccc(cc1N)n1cnnc1
• InChI: InChI=1S/C9H10N4O/c1-14-9-3-2-7(4-8(9)10)13-5-11-12-6-13/h2-6H,10H2,1H3
• InChIKey: QAMCXBKFKTVIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(4H-1,2,4-triazol-4-yl)aniline
• IUPAC Traditional name: 2-methoxy-5-(1,2,4-triazol-4-yl)aniline
• Synonyms: 2-methoxy-5-(4H-1,2,4-triazol-4-yl)aniline; 2-Methoxy-5-[1,2,4]triazol-4-yl-phenylamine

Database IDs

• CAS Number: 936074-56-5
• MDL Number: MFCD09743320
• PubChem SID: 160995188
• PubChem CID: 16767423

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24147421
• LogD (pH = 7.4): -0.21104078
• Log P: -0.21063857
• Molar Refractivity: 65.3862 cm^3
• Polarizability: 20.189249 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false