3-chloro-5-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 123468
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: n1c([nH]nc1Cl)C(C)C
• Canonical SMILES: CC(c1[nH]nc(n1)Cl)C
• InChI: InChI=1S/C5H8ClN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9)
• InChIKey: JDIJNDYVYVYVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-isopropyl-1H-1,2,4-triazole
• Synonyms: 3-chloro-5-isopropyl-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162217821
• PubChem CID: 45492456

CALCULATED PROPERTIES

• Acid pKa: 8.835126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8658489
• LogD (pH = 7.4): 1.8507766
• Log P: 1.8660474
• Molar Refractivity: 38.0602 cm^3
• Polarizability: 13.767172 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true