2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methylaniline

• ChemBase ID: 260240
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: n1c(c2c(ccc(c2)C)N)[nH]nc1C1CC1
• Canonical SMILES: Cc1ccc(c(c1)c1[nH]nc(n1)C1CC1)N
• InChI: InChI=1S/C12H14N4/c1-7-2-5-10(13)9(6-7)12-14-11(15-16-12)8-3-4-8/h2,5-6,8H,3-4,13H2,1H3,(H,14,15,16)
• InChIKey: VARILXNTLVKIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197149
• PubChem SID: 164316150
• PubChem CID: 45791527

CALCULATED PROPERTIES

• Acid pKa: 11.219182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6310802
• LogD (pH = 7.4): 2.635087
• Log P: 2.6352031
• Molar Refractivity: 75.7863 cm^3
• Polarizability: 24.140127 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%