1-(3-chloro-1-methyl-1H-1,2,4-triazol-5-yl)azepane

• ChemBase ID: 124916
• Molecular Formular: C9H15ClN4
• Molecular Mass: 214.6952
• Monoisotopic Mass: 214.09852418
• SMILES: c1(nc(nn1C)Cl)N1CCCCCC1
• Canonical SMILES: Clc1nc(n(n1)C)N1CCCCCC1
• InChI: InChI=1S/C9H15ClN4/c1-13-9(11-8(10)12-13)14-6-4-2-3-5-7-14/h2-7H2,1H3
• InChIKey: YLVHJJQEPCUEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-1-methyl-1H-1,2,4-triazol-5-yl)azepane
• IUPAC Traditional name: 1-(5-chloro-2-methyl-1,2,4-triazol-3-yl)azepane
• Synonyms: 1-(3-chloro-1-methyl-1H-1,2,4-triazol-5-yl)azepane

Database IDs

• PubChem SID: 162219269
• PubChem CID: 52897354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7103631
• LogD (pH = 7.4): 2.7103653
• Log P: 2.7103653
• Molar Refractivity: 70.279 cm^3
• Polarizability: 21.520975 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true