tert-butyl 4-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

• ChemBase ID: 60575
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: C1N(CCC(C1)c1n(c(nn1)S)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1c1ccccc1)S)OC(C)(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-18(2,3)24-17(23)21-11-9-13(10-12-21)15-19-20-16(25)22(15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,20,25)
• InChIKey: JITLFRZZXBFDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD19103481
• PubChem SID: 162026316
• PubChem CID: 56760819

CALCULATED PROPERTIES

• Acid pKa: 7.7510295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3566084
• LogD (pH = 7.4): 2.2043433
• Log P: 2.359
• Molar Refractivity: 111.5731 cm^3
• Polarizability: 39.18876 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false