3-[(methylsulfanyl)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole

• ChemBase ID: 506233
• Molecular Formular: C7H9N5OS
• Molecular Mass: 211.24426
• Monoisotopic Mass: 211.05278093
• SMILES: n1c(onc1CSC)Cn1cnnc1
• Canonical SMILES: CSCc1noc(n1)Cn1cnnc1
• InChI: InChI=1S/C7H9N5OS/c1-14-3-6-10-7(13-11-6)2-12-4-8-9-5-12/h4-5H,2-3H2,1H3
• InChIKey: CTLGZIMOYPIARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]-5-(1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole
• Synonyms: 3-[(methylthio)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.85
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -1.4

JChem

• Molar Refractivity: 55.786 cm^3
• Polarizability: 19.584414 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3123991
• LogD (pH = 7.4): -0.3121608
• Log P: -0.31215775