2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]aniline

• ChemBase ID: 236268
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: c1(n(cnn1)C(C)C)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1nncn1C(C)C
• InChI: InChI=1S/C11H14N4/c1-8(2)15-7-13-14-11(15)9-5-3-4-6-10(9)12/h3-8H,12H2,1-2H3
• InChIKey: YREZVBXQYYNGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]aniline
• IUPAC Traditional name: 2-(4-isopropyl-1,2,4-triazol-3-yl)aniline
• Synonyms: 2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]aniline

Database IDs

• MDL Number: MFCD16851105
• PubChem SID: 164292178
• PubChem CID: 62695846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0852396
• LogD (pH = 7.4): 1.0872024
• Log P: 1.0872275
• Molar Refractivity: 73.0951 cm^3
• Polarizability: 23.119377 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%