5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C₁₈H₁₂F₃N₅OS — CID 166230333

About 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 166230333) has the molecular formula C₁₈H₁₂F₃N₅OS and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 166230333
• Molecular Formula: C₁₈H₁₂F₃N₅OS
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.07
• IUPAC Name: 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: Cn1c(SCc2noc(-c3ccc(F)cc3F)n2)nnc1-c1ccccc1F
• InChI: InChI=1S/C18H12F3N5OS/c1-26-16(11-4-2-3-5-13(11)20)23-24-18(26)28-9-15-22-17(27-25-15)12-7-6-10(19)8-14(12)21/h2-8H,9H2,1H3
• InChIKey: IIQHXMCSMQDPEJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 166230333) is 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cn1c(SCc2noc(-c3ccc(F)cc3F)n2)nnc1-c1ccccc1F.

What is the InChIKey of 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The InChIKey is IIQHXMCSMQDPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5OS/c1-26-16(11-4-2-3-5-13(11)20)23-24-18(26)28-9-15-22-17(27-25-15)12-7-6-10(19)8-14(12)21/h2-8H,9H2,1H3.

What are the key properties of 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 403.39 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 166230333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166230333 — identifiers, structure, computed properties (public domain)

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