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

• ChemBase ID: 240082
• Molecular Formular: C16H15N5S
• Molecular Mass: 309.3888
• Monoisotopic Mass: 309.10481651
• SMILES: n1(c(nnc1CCn1c2c(c3c1cccc3)cccc2)S)N
• Canonical SMILES: Nn1c(nnc1S)CCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C16H15N5S/c17-21-15(18-19-16(21)22)9-10-20-13-7-3-1-5-11(13)12-6-2-4-8-14(12)20/h1-8H,9-10,17H2,(H,19,22)
• InChIKey: NZSNNCFMXKAAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04426469
• PubChem SID: 164295992
• PubChem CID: 3688231

CALCULATED PROPERTIES

• Acid pKa: 7.975231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.080646
• LogD (pH = 7.4): 1.9840462
• Log P: 2.0821505
• Molar Refractivity: 93.5568 cm^3
• Polarizability: 36.33396 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.564

Product Information

• Purity: 95%