4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline

C28H21ClN4O2S — CID 46089515

About 4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline

4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 46089515) has the molecular formula C28H21ClN4O2S and a molecular weight of 513.02 g/mol. Its IUPAC name is 4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

• Compound Name: 4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
• PubChem CID: 46089515
• Molecular Formula: C28H21ClN4O2S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.11
• IUPAC Name: 4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
• SMILES: C=CCn1c(SCc2cc3c(cc2Cl)OCO3)nnc1-c1cc(-c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C28H21ClN4O2S/c1-2-12-33-27(31-32-28(33)36-16-19-13-25-26(15-22(19)29)35-17-34-25)21-14-24(18-8-4-3-5-9-18)30-23-11-7-6-10-20(21)23/h2-11,13-15H,1,12,16-17H2
• InChIKey: YEVVBNLLXCBAHH-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 62.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline?

The IUPAC name of 4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 46089515) is 4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline.

What is the SMILES notation for 4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline?

The canonical SMILES for 4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline is C=CCn1c(SCc2cc3c(cc2Cl)OCO3)nnc1-c1cc(-c2ccccc2)nc2ccccc12.

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

The InChIKey is YEVVBNLLXCBAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O2S/c1-2-12-33-27(31-32-28(33)36-16-19-13-25-26(15-22(19)29)35-17-34-25)21-14-24(18-8-4-3-5-9-18)30-23-11-7-6-10-20(21)23/h2-11,13-15H,1,12,16-17H2.

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

4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 513.02 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 46089515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).