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

C21H16F2N4O2S2 — CID 4271545

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

N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4271545) has the molecular formula C21H16F2N4O2S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 4271545
• Molecular Formula: C21H16F2N4O2S2
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.07
• IUPAC Name: N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1OC(F)F
• InChI: InChI=1S/C21H16F2N4O2S2/c22-20(23)29-16-10-5-4-9-15(16)24-18(28)13-31-21-26-25-19(17-11-6-12-30-17)27(21)14-7-2-1-3-8-14/h1-12,20H,13H2,(H,24,28)
• InChIKey: LJFBWWRDBQXINA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4271545) is N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1OC(F)F.

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

The InChIKey is LJFBWWRDBQXINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S2/c22-20(23)29-16-10-5-4-9-15(16)24-18(28)13-31-21-26-25-19(17-11-6-12-30-17)27(21)14-7-2-1-3-8-14/h1-12,20H,13H2,(H,24,28).

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

N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 458.52 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4271545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).