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

• ChemBase ID: 83295
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: [n+]1(cn(c2ccccc2)nc1[S-])c1ccccc1
• Canonical SMILES: [S-]c1nn(c[n+]1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H11N3S/c18-14-15-17(13-9-5-2-6-10-13)11-16(14)12-7-3-1-4-8-12/h1-11H
• InChIKey: VDBJKWKPEFYYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00098960
• PubChem SID: 162070414
• PubChem CID: 2780024

CALCULATED PROPERTIES

• Acid pKa: 8.70897
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2843894
• LogD (pH = 7.4): 2.6074753
• Log P: 1.1488559
• Molar Refractivity: 82.6541 cm^3
• Polarizability: 30.493658 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true