2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

• ChemBase ID: 286623
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1c(n[nH]c1C)c1cc(c(cc1)C)N
• Canonical SMILES: Cc1[nH]nc(n1)c1ccc(c(c1)N)C
• InChI: InChI=1S/C10H12N4/c1-6-3-4-8(5-9(6)11)10-12-7(2)13-14-10/h3-5H,11H2,1-2H3,(H,12,13,14)
• InChIKey: SWCMPQVMSNJSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
• IUPAC Traditional name: 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
• Synonyms: 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

Database IDs

• MDL Number: MFCD14610815
• PubChem SID: 180672154
• PubChem CID: 61277109

CALCULATED PROPERTIES

• Acid pKa: 12.1777315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9174142
• LogD (pH = 7.4): 1.9199662
• Log P: 1.920006
• Molar Refractivity: 68.5129 cm^3
• Polarizability: 21.19231 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.506

Product Information

• Purity: 95%