(triphenyl-4H-1$l^{5},2,4-triazol-1-ylium-3-yl)sulfanide

• ChemBase ID: 83294
• Molecular Formular: C20H15N3S
• Molecular Mass: 329.4182
• Monoisotopic Mass: 329.0986685
• SMILES: [n+]1(c(c2ccccc2)n(c2ccccc2)c(n1)[S-])c1ccccc1
• Canonical SMILES: [S-]c1n[n+](c(n1c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H15N3S/c24-20-21-23(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)22(20)17-12-6-2-7-13-17/h1-15H
• InChIKey: AGRIRCWNOAAXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (triphenyl-4H-1$l^{5},2,4-triazol-1-ylium-3-yl)sulfanide
• IUPAC Traditional name: (triphenyl-1$l^{5},2,4-triazol-1-ylium-3-yl)sulfanide
• Synonyms: 1,4,5-triphenyl-4H-1,2,4-triazol-1-ium-3-thiolate

Database IDs

• MDL Number: MFCD00098961
• PubChem SID: 162070413
• PubChem CID: 2780022

CALCULATED PROPERTIES

• Acid pKa: 7.723668
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1846368
• LogD (pH = 7.4): 4.781932
• Log P: 2.623926
• Molar Refractivity: 118.0332 cm^3
• Polarizability: 40.84524 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true