5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-thiol

• ChemBase ID: 230129
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: n12c(nnc1CCCCC2)S
• Canonical SMILES: Sc1nnc2n1CCCCC2
• InChI: InChI=1S/C7H11N3S/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)
• InChIKey: LHTDDLHSHLGVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-thiol
• IUPAC Traditional name: 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-thiol
• Synonyms: 6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thiol

Database IDs

• CAS Number: 13805-41-9
• MDL Number: MFCD03459279
• PubChem SID: 164286039
• PubChem CID: 3750322

CALCULATED PROPERTIES

• Acid pKa: 7.8631086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1324505
• LogD (pH = 7.4): 1.011742
• Log P: 1.1346624
• Molar Refractivity: 48.1468 cm^3
• Polarizability: 17.659573 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%