5-(1,2-dithiolan-3-yl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pentanamide

• ChemBase ID: 226799
• Molecular Formular: C15H19N5OS2
• Molecular Mass: 349.47426
• Monoisotopic Mass: 349.10310225
• SMILES: n1(nnnc1)c1cc(NC(=O)CCCCC2SSCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnn1)CCCCC1SSCC1
• InChI: InChI=1S/C15H19N5OS2/c21-15(7-2-1-6-14-8-9-22-23-14)17-12-4-3-5-13(10-12)20-11-16-18-19-20/h3-5,10-11,14H,1-2,6-9H2,(H,17,21)
• InChIKey: YBCDMAYJOWNURR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pentanamide
• IUPAC Traditional name: 5-(1,2-dithiolan-3-yl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pentanamide

Database IDs

• PubChem SID: 164282709
• PubChem CID: 71753951

CALCULATED PROPERTIES

• Acid pKa: 13.937902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5855055
• LogD (pH = 7.4): 2.5855055
• Log P: 2.5855057
• Molar Refractivity: 99.5836 cm^3
• Polarizability: 37.030853 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds