1-phenyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

• ChemBase ID: 107833
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: S=c1nn[nH]n1c1ccccc1
• Canonical SMILES: S=c1nn[nH]n1c1ccccc1
• InChI: InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
• InChIKey: GGZHVNZHFYCSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
• IUPAC Traditional name: 1-phenyl-2H-1,2,3,4-tetrazole-5-thione
• Synonyms: 5-MERCAPTO-1-PHENYL-1,2,3,4-TETRAZOLE

Database IDs

• CAS Number: 86-93-1
• EC Number: 201-710-5
• PubChem SID: 162093718
• PubChem CID: 690730

CALCULATED PROPERTIES

• Acid pKa: 4.705405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.873673
• LogD (pH = 7.4): 2.9265475
• Log P: 2.1303258
• Molar Refractivity: 62.0369 cm^3
• Polarizability: 19.147747 Å^3
• Polar Surface Area: 39.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205175

MP Biomedicals Rare Chemical collection