5-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)sulfanyl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 81354
• Molecular Formular: C4H6N8S
• Molecular Mass: 198.20904
• Monoisotopic Mass: 198.04361323
• SMILES: n1n[nH]c(n1)CSCc1nnn[nH]1
• Canonical SMILES: S(Cc1nnn[nH]1)Cc1nnn[nH]1
• InChI: InChI=1S/C4H6N8S/c1(3-5-9-10-6-3)13-2-4-7-11-12-8-4/h1-2H2,(H,5,6,9,10)(H,7,8,11,12)
• InChIKey: UUPOABNUILWGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)sulfanyl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)sulfanyl]methyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{[(1H-1,2,3,4-tetraazol-5-ylmethyl)thio]methyl}-1H-1,2,3,4-tetraazole

Database IDs

• CAS Number: 4900-33-8
• MDL Number: MFCD00067730
• PubChem SID: 162068473
• PubChem CID: 2777225

CALCULATED PROPERTIES

• Acid pKa: 3.9157822
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.568469
• LogD (pH = 7.4): -4.4932904
• Log P: -1.2922295
• Molar Refractivity: 51.5873 cm^3
• Polarizability: 17.013113 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true