N-[(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 115624
• Molecular Formular: C14H18N4OS2
• Molecular Mass: 322.44892
• Monoisotopic Mass: 322.09220322
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)S)C1CCCCC1
• Canonical SMILES: O=C(c1cccs1)NCc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C14H18N4OS2/c19-13(11-7-4-8-21-11)15-9-12-16-17-14(20)18(12)10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,15,19)(H,17,20)
• InChIKey: YVOMTFZEJXOQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-[(4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD11986710
• PubChem SID: 162100123
• PubChem CID: 33678051

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 2.4762266
• LogD (pH = 7.4): 2.2773647
• Log P: 2.4795651
• Molar Refractivity: 87.4276 cm^3
• Polarizability: 32.55249 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.600254
• H Acceptors: 3

PROPERTIES

Physical Property

• Partition Coefficient: 3.103

Product Information

• Purity: 95+%