3-(3-methyl-4H-1,2,4-triazol-4-yl)aniline

• ChemBase ID: 244355
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(c(nnc1)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1cnnc1C
• InChI: InChI=1S/C9H10N4/c1-7-12-11-6-13(7)9-4-2-3-8(10)5-9/h2-6H,10H2,1H3
• InChIKey: HDHARNKHVMXBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-4H-1,2,4-triazol-4-yl)aniline
• IUPAC Traditional name: 3-(3-methyl-1,2,4-triazol-4-yl)aniline
• Synonyms: 3-(3-methyl-4H-1,2,4-triazol-4-yl)aniline

Database IDs

• MDL Number: MFCD21984471
• PubChem SID: 164300265
• PubChem CID: 17839973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60478985
• LogD (pH = 7.4): -0.559607
• Log P: -0.559
• Molar Refractivity: 63.3637 cm^3
• Polarizability: 19.436556 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%