sodium 1H-1,2,3-triazol-5-ylsulfanide

• ChemBase ID: 286346
• Molecular Formular: C2H2N3NaS
• Molecular Mass: 123.11215
• Monoisotopic Mass: 122.98671236
• SMILES: n1[nH]c(cn1)[S-].[Na+]
• Canonical SMILES: [S-]c1cnn[nH]1.[Na+]
• InChI: InChI=1S/C2H3N3S.Na/c6-2-1-3-5-4-2;/h1H,(H2,3,4,5,6);/q;+1/p-1
• InChIKey: HHGMADGROXARPN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1H-1,2,3-triazol-5-ylsulfanide
• IUPAC Traditional name: sodium 3H-1,2,3-triazol-4-ylsulfanide
• Synonyms: sodium 1H-1,2,3-triazol-5-ylsulfanide

Database IDs

• MDL Number: MFCD00044799
• PubChem SID: 180671877
• PubChem CID: 23685427

CALCULATED PROPERTIES

• Acid pKa: 5.1745872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38137323
• LogD (pH = 7.4): -1.2861354
• Log P: 0.07905216
• Molar Refractivity: 22.5278 cm^3
• Polarizability: 9.625101 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): -0.404

Product Information

• Purity: 95%