5-[2-(9H-carbazol-9-yl)ethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240008
• Molecular Formular: C16H14N4S
• Molecular Mass: 294.37416
• Monoisotopic Mass: 294.09391747
• SMILES: n1(c2c(c3c1cccc3)cccc2)CCc1[nH]c(nn1)S
• Canonical SMILES: Sc1nnc([nH]1)CCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C16H14N4S/c21-16-17-15(18-19-16)9-10-20-13-7-3-1-5-11(13)12-6-2-4-8-14(12)20/h1-8H,9-10H2,(H2,17,18,19,21)
• InChIKey: KXDOOGKQGGQJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(9H-carbazol-9-yl)ethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[2-(carbazol-9-yl)ethyl]-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-[2-(9H-carbazol-9-yl)ethyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD00724292
• PubChem SID: 164295918
• PubChem CID: 802090

CALCULATED PROPERTIES

• Acid pKa: 8.068867
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0461798
• LogD (pH = 7.4): 2.9650037
• Log P: 3.0477495
• Molar Refractivity: 87.662 cm^3
• Polarizability: 35.229202 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.879

Product Information

• Purity: 95%