1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone

C28H27F2N3O3S — CID 4751604

About 1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone (PubChem CID 4751604) has the molecular formula C28H27F2N3O3S and a molecular weight of 523.61 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
• PubChem CID: 4751604
• Molecular Formula: C28H27F2N3O3S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.17
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
• SMILES: Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(OC(F)F)cc3)c(=S)n2-c2ccccc2)c1
• InChI: InChI=1S/C28H27F2N3O3S/c1-18(2)23-14-9-19(3)15-25(23)35-17-26-31-32(28(37)33(26)21-7-5-4-6-8-21)16-24(34)20-10-12-22(13-11-20)36-27(29)30/h4-15,18,27H,16-17H2,1-3H3
• InChIKey: SQLJGACVCYBUIO-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 58.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone (CID 4751604) is 1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone.

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

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone is Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(OC(F)F)cc3)c(=S)n2-c2ccccc2)c1.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?

The InChIKey is SQLJGACVCYBUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3S/c1-18(2)23-14-9-19(3)15-25(23)35-17-26-31-32(28(37)33(26)21-7-5-4-6-8-21)16-24(34)20-10-12-22(13-11-20)36-27(29)30/h4-15,18,27H,16-17H2,1-3H3.

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

1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone has a molecular weight of 523.61 g/mol, XLogP of 6.90, 10 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-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 4751604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).