4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline

C27H21F3N4OS — CID 46089723

About 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline

4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 46089723) has the molecular formula C27H21F3N4OS and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

• Compound Name: 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
• PubChem CID: 46089723
• Molecular Formula: C27H21F3N4OS
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.14
• IUPAC Name: 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
• SMILES: COCCn1c(SCc2ccc(F)c(F)c2F)nnc1-c1cc(-c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C27H21F3N4OS/c1-35-14-13-34-26(32-33-27(34)36-16-18-11-12-21(28)25(30)24(18)29)20-15-23(17-7-3-2-4-8-17)31-22-10-6-5-9-19(20)22/h2-12,15H,13-14,16H2,1H3
• InChIKey: YLIUSLLOFMIYHL-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?

The IUPAC name of 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 46089723) is 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline.

What is the SMILES notation for 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?

The canonical SMILES for 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline is COCCn1c(SCc2ccc(F)c(F)c2F)nnc1-c1cc(-c2ccccc2)nc2ccccc12.

What is the InChIKey of 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?

The InChIKey is YLIUSLLOFMIYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4OS/c1-35-14-13-34-26(32-33-27(34)36-16-18-11-12-21(28)25(30)24(18)29)20-15-23(17-7-3-2-4-8-17)31-22-10-6-5-9-19(20)22/h2-12,15H,13-14,16H2,1H3.

What are the key properties of 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?

4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 506.55 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 46089723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).