6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one

C30H27F4N3O2S — CID 158789934

About 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one

6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one (PubChem CID 158789934) has the molecular formula C30H27F4N3O2S and a molecular weight of 569.62 g/mol. Its IUPAC name is 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one.

Molecular Properties

• Compound Name: 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one
• PubChem CID: 158789934
• Molecular Formula: C30H27F4N3O2S
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.18
• IUPAC Name: 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one
• SMILES: CC(C)c1cc(F)ccc1CC(=S)CC(=O)CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H27F4N3O2S/c1-19(2)28-16-23(31)9-8-22(28)15-27(40)17-25(38)12-5-20-3-6-21(7-4-20)29-35-18-37(36-29)24-10-13-26(14-11-24)39-30(32,33)34/h3-4,6-11,13-14,16,18-19H,5,12,15,17H2,1-2H3
• InChIKey: ISDLLZYGBDBCKD-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one?

The IUPAC name of 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one (CID 158789934) is 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one.

What is the SMILES notation for 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one?

The canonical SMILES for 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one is CC(C)c1cc(F)ccc1CC(=S)CC(=O)CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one?

The InChIKey is ISDLLZYGBDBCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N3O2S/c1-19(2)28-16-23(31)9-8-22(28)15-27(40)17-25(38)12-5-20-3-6-21(7-4-20)29-35-18-37(36-29)24-10-13-26(14-11-24)39-30(32,33)34/h3-4,6-11,13-14,16,18-19H,5,12,15,17H2,1-2H3.

What are the key properties of 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one?

6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one has a molecular weight of 569.62 g/mol, XLogP of 7.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one is sourced from PubChem (CID 158789934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).