4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231640
• Molecular Formular: C15H19N3S2
• Molecular Mass: 305.46146
• Monoisotopic Mass: 305.10203962
• SMILES: n1(c(nnc1S)c1sccc1)C(C1C2CC(C1)CC2)C
• Canonical SMILES: Sc1nnc(n1C(C1CC2CC1CC2)C)c1cccs1
• InChI: InChI=1S/C15H19N3S2/c1-9(12-8-10-4-5-11(12)7-10)18-14(16-17-15(18)19)13-3-2-6-20-13/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,19)
• InChIKey: KRZVVHTVRHOLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(1-Bicyclo[2.2.1]hept-2-yl-ethyl)-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD08273534
• PubChem SID: 164287550
• PubChem CID: 3781156

CALCULATED PROPERTIES

• Acid pKa: 8.031172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.89273
• LogD (pH = 7.4): 3.8065245
• Log P: 3.8939776
• Molar Refractivity: 96.4581 cm^3
• Polarizability: 33.30425 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.458

Product Information

• Purity: 95%