tert-butyl N-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]carbamate

• ChemBase ID: 73590
• Molecular Formular: C9H16N4O2S
• Molecular Mass: 244.31394
• Monoisotopic Mass: 244.09939677
• SMILES: n1c(n(c(n1)CNC(=O)OC(C)(C)C)C)S
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc(n1C)S
• InChI: InChI=1S/C9H16N4O2S/c1-9(2,3)15-8(14)10-5-6-11-12-7(16)13(6)4/h5H2,1-4H3,(H,10,14)(H,12,16)
• InChIKey: LPNDBGSFUXFDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)methyl]carbamate; tert-Butyl [(4-methyl-5-sulphonyl-4H-1,2,4-triazol-3-yl)methyl]carbamate; 5-(Aminomethyl)-4-methyl-4H-1,2,4-triazole-3-thiol, 5-BOC protected

Database IDs

• CAS Number: 519056-65-6
• MDL Number: MFCD01570587
• PubChem SID: 162038509
• PubChem CID: 736813

CALCULATED PROPERTIES

• Acid pKa: 7.7712307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5842197
• LogD (pH = 7.4): 0.4394297
• Log P: 0.5864897
• Molar Refractivity: 64.2822 cm^3
• Polarizability: 24.11308 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-172°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%