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

• ChemBase ID: 243054
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(c2nc[nH]n2)c(ccc(c1)C)N
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cn1)N
• InChI: InChI=1S/C9H10N4/c1-6-2-3-8(10)7(4-6)9-11-5-12-13-9/h2-5H,10H2,1H3,(H,11,12,13)
• InChIKey: WDYAMQXPEXZFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14640957
• PubChem SID: 164298964
• PubChem CID: 61361014

CALCULATED PROPERTIES

• Acid pKa: 11.862769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6810483
• LogD (pH = 7.4): 1.6821113
• Log P: 1.6821398
• Molar Refractivity: 64.0722 cm^3
• Polarizability: 19.429558 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.287

Product Information

• Purity: 95%