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

C24H22F2N4O3S — CID 16543790

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

1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16543790) has the molecular formula C24H22F2N4O3S and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 16543790
• Molecular Formula: C24H22F2N4O3S
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.14
• IUPAC Name: 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C
• InChI: InChI=1S/C24H22F2N4O3S/c1-15-12-19(16(2)30(15)17-8-10-18(11-9-17)33-23(25)26)21(31)13-34-24-28-27-14-29(24)20-6-4-5-7-22(20)32-3/h4-12,14,23H,13H2,1-3H3
• InChIKey: PMIBMGDKLGWOOB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 71.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	5.26
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-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16543790) is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-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-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C.

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

The InChIKey is PMIBMGDKLGWOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3S/c1-15-12-19(16(2)30(15)17-8-10-18(11-9-17)33-23(25)26)21(31)13-34-24-28-27-14-29(24)20-6-4-5-7-22(20)32-3/h4-12,14,23H,13H2,1-3H3.

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

1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 484.53 g/mol, XLogP of 5.26, 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-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16543790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).