sodium (diphenyl-4H-1,2,4-triazol-3-yl)sulfanide

• ChemBase ID: 230058
• Molecular Formular: C14H10N3NaS
• Molecular Mass: 275.30407
• Monoisotopic Mass: 275.04931262
• SMILES: n1(c(nnc1[S-])c1ccccc1)c1ccccc1.[Na+]
• Canonical SMILES: [S-]c1nnc(n1c1ccccc1)c1ccccc1.[Na+]
• InChI: InChI=1S/C14H11N3S.Na/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12;/h1-10H,(H,16,18);/q;+1/p-1
• InChIKey: JRFMAYQVDRUPKR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (diphenyl-4H-1,2,4-triazol-3-yl)sulfanide
• IUPAC Traditional name: sodium (diphenyl-1,2,4-triazol-3-yl)sulfanide
• Synonyms: sodium 4,5-diphenyl-4H-1,2,4-triazole-3-thiolate

Database IDs

• MDL Number: MFCD04971571
• PubChem SID: 164285968
• PubChem CID: 23696692

CALCULATED PROPERTIES

• Acid pKa: 8.136679
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.13189
• LogD (pH = 7.4): 3.06201
• Log P: 3.1329
• Molar Refractivity: 93.9696 cm^3
• Polarizability: 30.24828 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%