3-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thiol

• ChemBase ID: 279117
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: n1c(n[nH]c1S)c1cc2c(cc1)CCC2
• Canonical SMILES: Sc1[nH]nc(n1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H11N3S/c15-11-12-10(13-14-11)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,12,13,14,15)
• InChIKey: HDEQKMOSDLXFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thiol
• IUPAC Traditional name: 5-(2,3-dihydro-1H-inden-5-yl)-2H-1,2,4-triazole-3-thiol
• Synonyms: 3-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thiol

Database IDs

• MDL Number: MFCD11212876
• PubChem SID: 164335027
• PubChem CID: 43164201

CALCULATED PROPERTIES

• Acid pKa: 7.849861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7060812
• LogD (pH = 7.4): 3.581109
• Log P: 3.7079563
• Molar Refractivity: 74.6949 cm^3
• Polarizability: 24.2337 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.643

Product Information

• Purity: 95%