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

• ChemBase ID: 43266
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: n1(c(nnc1SC)C1CCN(C(=O)OC(C)(C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H24N4O2S/c1-14(2,3)20-13(19)18-8-6-10(7-9-18)11-15-16-12(21-5)17(11)4/h10H,6-9H2,1-5H3
• InChIKey: BITIQFWDYHVUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09607934
• PubChem SID: 162048029
• PubChem CID: 24213816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.940249
• LogD (pH = 7.4): 1.9403024
• Log P: 1.940303
• Molar Refractivity: 86.2253 cm^3
• Polarizability: 32.556393 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

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

Product Information

• Purity: >95%