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

• ChemBase ID: 42834
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: n1(c(nnc1S)C1CCN(C(=O)OC(C)(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)S)OC(C)(C)C
• InChI: InChI=1S/C13H22N4O2S/c1-13(2,3)19-12(18)17-7-5-9(6-8-17)10-14-15-11(20)16(10)4/h9H,5-8H2,1-4H3,(H,15,20)
• InChIKey: NKFMQMVGMYAMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-(4-methyl-5-sulphanyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxylate; 4-[4-Methyl-5-thio-4H-1,2,4-triazol-3-yl]piperidine, N-BOC protected

Database IDs

• MDL Number: MFCD09607927
• PubChem SID: 162047597
• PubChem CID: 24213812

CALCULATED PROPERTIES

• Acid pKa: 7.609813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4019966
• LogD (pH = 7.4): 1.2065458
• Log P: 1.4052931
• Molar Refractivity: 81.4762 cm^3
• Polarizability: 30.72066 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230 °C; 228-230°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%