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

• ChemBase ID: 239280
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c(nc(n1)C)C)c1c(N)cccc1
• Canonical SMILES: Cc1nn(c(n1)C)c1ccccc1N
• InChI: InChI=1S/C10H12N4/c1-7-12-8(2)14(13-7)10-6-4-3-5-9(10)11/h3-6H,11H2,1-2H3
• InChIKey: YMRCSZSITNDYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14630650
• PubChem SID: 164295190
• PubChem CID: 61347077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2506278
• LogD (pH = 7.4): 1.2638512
• Log P: 1.2640224
• Molar Refractivity: 57.3593 cm^3
• Polarizability: 21.186172 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.884

Product Information

• Purity: 95%