1H-indazole-5-thiol

• ChemBase ID: 281692
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: n1[nH]c2c(c1)cc(S)cc2
• Canonical SMILES: Sc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C7H6N2S/c10-6-1-2-7-5(3-6)4-8-9-7/h1-4,10H,(H,8,9)
• InChIKey: ZISLUPNINLZWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-5-thiol
• IUPAC Traditional name: 1H-indazole-5-thiol
• Synonyms: 1H-indazole-5-thiol

Database IDs

• MDL Number: MFCD13176737
• PubChem SID: 180667223
• PubChem CID: 19708545

CALCULATED PROPERTIES

• Acid pKa: 6.1837316
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3110949
• LogD (pH = 7.4): 0.3562337
• Log P: 1.3895149
• Molar Refractivity: 44.0829 cm^3
• Polarizability: 17.712189 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%