1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H15F2N3O2S2 — CID 2378253

About 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2378253) has the molecular formula C21H15F2N3O2S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 2378253
• Molecular Formula: C21H15F2N3O2S2
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.06
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C21H15F2N3O2S2/c22-20(23)28-16-10-8-14(9-11-16)17(27)13-30-21-25-24-19(18-7-4-12-29-18)26(21)15-5-2-1-3-6-15/h1-12,20H,13H2
• InChIKey: XDRZSWYDOCOBIL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2378253) is 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(OC(F)F)cc1.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is XDRZSWYDOCOBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S2/c22-20(23)28-16-10-8-14(9-11-16)17(27)13-30-21-25-24-19(18-7-4-12-29-18)26(21)15-5-2-1-3-6-15/h1-12,20H,13H2.

What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 443.50 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2378253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).