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

• ChemBase ID: 124126
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c2cc(c(c(c2)C)C)N)cnnc1
• Canonical SMILES: Cc1cc(cc(c1C)N)n1cnnc1
• InChI: InChI=1S/C10H12N4/c1-7-3-9(4-10(11)8(7)2)14-5-12-13-6-14/h3-6H,11H2,1-2H3
• InChIKey: ZMIGDTJPRCIKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218479
• PubChem CID: 49651978

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.054182436
• LogD (pH = 7.4): 0.09209469
• Log P: 0.0926
• Molar Refractivity: 69.0054 cm^3
• Polarizability: 21.200287 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true