4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline

C31H26F4N4O3S — CID 46085227

About 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline

4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline (PubChem CID 46085227) has the molecular formula C31H26F4N4O3S and a molecular weight of 610.63 g/mol. Its IUPAC name is 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline.

Molecular Properties

• Compound Name: 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
• PubChem CID: 46085227
• Molecular Formula: C31H26F4N4O3S
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.17
• IUPAC Name: 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
• SMILES: C=CCn1c(SCc2ccc(F)cc2C(F)(F)F)nnc1-c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12
• InChI: InChI=1S/C31H26F4N4O3S/c1-5-12-39-29(37-38-30(39)43-17-18-10-11-20(32)15-23(18)31(33,34)35)22-16-25(36-24-9-7-6-8-21(22)24)19-13-26(40-2)28(42-4)27(14-19)41-3/h5-11,13-16H,1,12,17H2,2-4H3
• InChIKey: UHNFYMNWVAALME-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 71.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline?

The IUPAC name of 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline (CID 46085227) is 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline.

What is the SMILES notation for 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline?

The canonical SMILES for 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline is C=CCn1c(SCc2ccc(F)cc2C(F)(F)F)nnc1-c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12.

What is the InChIKey of 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline?

The InChIKey is UHNFYMNWVAALME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N4O3S/c1-5-12-39-29(37-38-30(39)43-17-18-10-11-20(32)15-23(18)31(33,34)35)22-16-25(36-24-9-7-6-8-21(22)24)19-13-26(40-2)28(42-4)27(14-19)41-3/h5-11,13-16H,1,12,17H2,2-4H3.

What are the key properties of 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline?

4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline has a molecular weight of 610.63 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline is sourced from PubChem (CID 46085227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).