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

• ChemBase ID: 308721
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(n(cnn1)C)c1c(c(N)ccc1)C
• Canonical SMILES: Cn1cnnc1c1cccc(c1C)N
• InChI: InChI=1S/C10H12N4/c1-7-8(4-3-5-9(7)11)10-13-12-6-14(10)2/h3-6H,11H2,1-2H3
• InChIKey: IHCXIVACFCZCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933918-98-0
• MDL Number: MFCD11844608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82260066
• LogD (pH = 7.4): 0.82720685
• Log P: 0.82726586
• Molar Refractivity: 68.9689 cm^3
• Polarizability: 21.197193 Å^3
• Polar Surface Area: 56.73 Å^2