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

• ChemBase ID: 73551
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: n1c(n(C2CC2)c(n1)CNC(=O)OC(C)(C)C)S
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc(n1C1CC1)S
• InChI: InChI=1S/C11H18N4O2S/c1-11(2,3)17-10(16)12-6-8-13-14-9(18)15(8)7-4-5-7/h7H,4-6H2,1-3H3,(H,12,16)(H,14,18)
• InChIKey: RKEBRKREEAVQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-cyclopropyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]carbamate
• Synonyms: 5-(N-tert-Butoxycarbonylaminomethyl)-4-cyclopropyl-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01764058
• PubChem SID: 162038470
• PubChem CID: 2735634

CALCULATED PROPERTIES

• Acid pKa: 7.792015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0498922
• LogD (pH = 7.4): 0.9107749
• Log P: 1.0520542
• Molar Refractivity: 71.4934 cm^3
• Polarizability: 27.057413 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-197°C

Safety Information

• Storage Warning: Irritant