3-chloro-5-propyl-1H-1,2,4-triazole

• ChemBase ID: 121012
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: n1c(n[nH]c1CCC)Cl
• Canonical SMILES: CCCc1nc(n[nH]1)Cl
• InChI: InChI=1S/C5H8ClN3/c1-2-3-4-7-5(6)9-8-4/h2-3H2,1H3,(H,7,8,9)
• InChIKey: GMDODCNLWYUEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-propyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-propyl-1H-1,2,4-triazole
• Synonyms: 3-chloro-5-propyl-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162215365
• PubChem CID: 60179077

CALCULATED PROPERTIES

• Acid pKa: 8.915518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7674637
• LogD (pH = 7.4): 1.7549002
• Log P: 1.7676297
• Molar Refractivity: 38.0867 cm^3
• Polarizability: 13.767339 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true