4-{bicyclo[2.2.1]hept-5-en-2-yl}-3-sulfanyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 86858
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: n1(C2C3C=CC(C2)C3)c(n[nH]c1=O)S
• Canonical SMILES: Sc1n[nH]c(=O)n1C1CC2CC1C=C2
• InChI: InChI=1S/C9H11N3OS/c13-8-10-11-9(14)12(8)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,10,13)(H,11,14)
• InChIKey: QNCBQOLWILOYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bicyclo[2.2.1]hept-5-en-2-yl}-3-sulfanyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-{bicyclo[2.2.1]hept-5-en-2-yl}-5-sulfanyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-bicyclo[2.2.1]hept-5-en-2-yl-5-mercapto-2,4-dihydro-3H-1,2,4-triazol-3-one

Database IDs

• MDL Number: MFCD02181213
• PubChem SID: 162073974
• PubChem CID: 2800476

CALCULATED PROPERTIES

• Acid pKa: 6.667036
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8052965
• LogD (pH = 7.4): 1.167459
• Log P: 1.8317753
• Molar Refractivity: 56.0784 cm^3
• Polarizability: 21.069864 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true