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

C31H29FN4O3S — CID 46085269

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

4-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline (PubChem CID 46085269) has the molecular formula C31H29FN4O3S and a molecular weight of 556.66 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline.

Molecular Properties

• Compound Name: 4-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
• PubChem CID: 46085269
• Molecular Formula: C31H29FN4O3S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.19
• IUPAC Name: 4-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
• SMILES: C=CCn1c(SCc2cc(F)ccc2C)nnc1-c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12
• InChI: InChI=1S/C31H29FN4O3S/c1-6-13-36-30(34-35-31(36)40-18-21-14-22(32)12-11-19(21)2)24-17-26(33-25-10-8-7-9-23(24)25)20-15-27(37-3)29(39-5)28(16-20)38-4/h6-12,14-17H,1,13,18H2,2-5H3
• InChIKey: AIENNYAIZDNNPM-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 71.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	7.11
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-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline?

The IUPAC name of 4-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline (CID 46085269) is 4-[5-[(5-fluoro-2-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-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline?

The canonical SMILES for 4-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline is C=CCn1c(SCc2cc(F)ccc2C)nnc1-c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12.

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

The InChIKey is AIENNYAIZDNNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3S/c1-6-13-36-30(34-35-31(36)40-18-21-14-22(32)12-11-19(21)2)24-17-26(33-25-10-8-7-9-23(24)25)20-15-27(37-3)29(39-5)28(16-20)38-4/h6-12,14-17H,1,13,18H2,2-5H3.

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

4-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline has a molecular weight of 556.66 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline is sourced from PubChem (CID 46085269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).