4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline

C31H28ClFN4O3S — CID 46085265

About 4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline

4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline (PubChem CID 46085265) has the molecular formula C31H28ClFN4O3S and a molecular weight of 591.11 g/mol. Its IUPAC name is 4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline.

Molecular Properties

• Compound Name: 4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
• PubChem CID: 46085265
• Molecular Formula: C31H28ClFN4O3S
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.16
• IUPAC Name: 4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
• SMILES: C=CCn1c(SCc2c(F)ccc(C)c2Cl)nnc1-c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12
• InChI: InChI=1S/C31H28ClFN4O3S/c1-6-13-37-30(35-36-31(37)41-17-22-23(33)12-11-18(2)28(22)32)21-16-25(34-24-10-8-7-9-20(21)24)19-14-26(38-3)29(40-5)27(15-19)39-4/h6-12,14-16H,1,13,17H2,2-5H3
• InChIKey: MUYFMQLABJUHDQ-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 71.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	7.77
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-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline?

The IUPAC name of 4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline (CID 46085265) is 4-[5-[(2-chloro-6-fluoro-3-methylphenyl)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-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline?

The canonical SMILES for 4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline is C=CCn1c(SCc2c(F)ccc(C)c2Cl)nnc1-c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12.

What is the InChIKey of 4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline?

The InChIKey is MUYFMQLABJUHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O3S/c1-6-13-37-30(35-36-31(37)41-17-22-23(33)12-11-18(2)28(22)32)21-16-25(34-24-10-8-7-9-20(21)24)19-14-26(38-3)29(40-5)27(15-19)39-4/h6-12,14-16H,1,13,17H2,2-5H3.

What are the key properties of 4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline?

4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline has a molecular weight of 591.11 g/mol, XLogP of 7.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline is sourced from PubChem (CID 46085265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).