5-(1H-1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 248867
• Molecular Formular: C5H5N5OS
• Molecular Mass: 183.1911
• Monoisotopic Mass: 183.02148081
• SMILES: c1(oc(nn1)S)Cn1ncnc1
• Canonical SMILES: Sc1nnc(o1)Cn1cncn1
• InChI: InChI=1S/C5H5N5OS/c12-5-9-8-4(11-5)1-10-3-6-2-7-10/h2-3H,1H2,(H,9,12)
• InChIKey: WHXLVGJNCGPENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(1H-1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD06655585
• PubChem SID: 164304777
• PubChem CID: 4844744

CALCULATED PROPERTIES

• Acid pKa: 6.272473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79411256
• LogD (pH = 7.4): -1.7107931
• Log P: -0.7288773
• Molar Refractivity: 56.4838 cm^3
• Polarizability: 15.966311 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.119

Product Information

• Purity: 95%