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

• ChemBase ID: 236526
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n1c(n[nH]c1CCCN)C1CC1
• Canonical SMILES: NCCCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C8H14N4/c9-5-1-2-7-10-8(12-11-7)6-3-4-6/h6H,1-5,9H2,(H,10,11,12)
• InChIKey: BYVMDDKNSVCZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14628510
• PubChem SID: 164292436
• PubChem CID: 46941640

CALCULATED PROPERTIES

• Acid pKa: 12.111222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5652337
• LogD (pH = 7.4): -1.9116482
• Log P: 0.6283564
• Molar Refractivity: 48.1979 cm^3
• Polarizability: 17.94498 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.128

Product Information

• Purity: 95%