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

• ChemBase ID: 120752
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: n1c(n[nH]c1c1cc(N)ccc1)C1CC1
• Canonical SMILES: Nc1cccc(c1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H12N4/c12-9-3-1-2-8(6-9)11-13-10(14-15-11)7-4-5-7/h1-3,6-7H,4-5,12H2,(H,13,14,15)
• InChIKey: ODDGTCDQXORBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14628518
• PubChem SID: 162215105
• PubChem CID: 47003291

CALCULATED PROPERTIES

• Acid pKa: 11.2609005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1307805
• LogD (pH = 7.4): 2.1352797
• Log P: 2.1353962
• Molar Refractivity: 70.7451 cm^3
• Polarizability: 22.37608 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%