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

• ChemBase ID: 250146
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: n1c([nH]nc1C1CC1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H12N4/c12-9-4-2-1-3-8(9)11-13-10(14-15-11)7-5-6-7/h1-4,7H,5-6,12H2,(H,13,14,15)
• InChIKey: YIDQJALYMDZXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339539
• PubChem SID: 164306056
• PubChem CID: 7063998

CALCULATED PROPERTIES

• Acid pKa: 11.220514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1335971
• LogD (pH = 7.4): 2.1353097
• Log P: 2.1353962
• Molar Refractivity: 70.7451 cm^3
• Polarizability: 22.375664 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%