3-cyclopropyl-1H-1,2,4-triazole

• ChemBase ID: 58283
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: c1(nc[nH]n1)C1CC1
• Canonical SMILES: c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C5H7N3/c1-2-4(1)5-6-3-7-8-5/h3-4H,1-2H2,(H,6,7,8)
• InChIKey: KTIRQJGWLMORDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-1H-1,2,4-triazole
• Synonyms: 3-Cyclopropyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 1211390-33-8
• MDL Number: MFCD13188610
• PubChem SID: 162063046
• PubChem CID: 19608838

CALCULATED PROPERTIES

• Acid pKa: 11.964101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83465093
• LogD (pH = 7.4): 0.8323836
• Log P: 0.8349033
• Molar Refractivity: 30.9431 cm^3
• Polarizability: 10.988436 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false