3-[4-phenyl-5-(sodiosulfanyl)-4H-1,2,4-triazol-3-yl]-1H-indole

• ChemBase ID: 230681
• Molecular Formular: C16H11N4NaS
• Molecular Mass: 314.34011
• Monoisotopic Mass: 314.06021165
• SMILES: c1(n(c(nn1)S[Na])c1ccccc1)c1c[nH]c2c1cccc2
• Canonical SMILES: [Na]Sc1nnc(n1c1ccccc1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H12N4S.Na/c21-16-19-18-15(20(16)11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14;/h1-10,17H,(H,19,21);/q;+1/p-1
• InChIKey: VDWHDSIWBPIONQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-phenyl-5-(sodiosulfanyl)-4H-1,2,4-triazol-3-yl]-1H-indole
• IUPAC Traditional name: 3-[4-phenyl-5-(sodiosulfanyl)-1,2,4-triazol-3-yl]-1H-indole
• Synonyms: sodium 5-(1H-indol-3-yl)-4-phenyl-4H-1,2,4-triazole-3-thiolate

Database IDs

• MDL Number: MFCD03965864
• PubChem SID: 164286591
• PubChem CID: 5916283

CALCULATED PROPERTIES

• Acid pKa: 14.168002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0602498
• LogD (pH = 7.4): 2.0602994
• Log P: 2.0603
• Molar Refractivity: 105.0561 cm^3
• Polarizability: 36.78834 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.741

Product Information

• Purity: 95%