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

C25H24F2N4O3S — CID 16541104

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

1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16541104) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 16541104
• Molecular Formula: C25H24F2N4O3S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.15
• IUPAC Name: 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)n2C)cc1
• InChI: InChI=1S/C25H24F2N4O3S/c1-15-13-21(16(2)31(15)18-7-11-20(12-8-18)34-24(26)27)22(32)14-35-25-29-28-23(30(25)3)17-5-9-19(33-4)10-6-17/h5-13,24H,14H2,1-4H3
• InChIKey: XSHPZLOZHCYNQW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 71.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16541104) is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)n2C)cc1.

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

The InChIKey is XSHPZLOZHCYNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-15-13-21(16(2)31(15)18-7-11-20(12-8-18)34-24(26)27)22(32)14-35-25-29-28-23(30(25)3)17-5-9-19(33-4)10-6-17/h5-13,24H,14H2,1-4H3.

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

1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 498.56 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16541104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).