3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 33534
• Molecular Formular: C6H6N4OS2
• Molecular Mass: 214.26804
• Monoisotopic Mass: 213.99830283
• SMILES: s1c(nnc1C)SCc1ncon1
• Canonical SMILES: Cc1nnc(s1)SCc1nocn1
• InChI: InChI=1S/C6H6N4OS2/c1-4-8-9-6(13-4)12-2-5-7-3-11-10-5/h3H,2H2,1H3
• InChIKey: NHLOJPHPIZXVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,2,4-oxadiazole
• Synonyms: 3-{[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl}-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD12026854
• PubChem SID: 160996841
• PubChem CID: 25219272

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.69821143
• LogD (pH = 7.4): 0.6982137
• Log P: 0.6982137
• Molar Refractivity: 52.9491 cm^3
• Polarizability: 18.806393 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false