1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C24H25N5OS2 — CID 55356794

About 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 55356794) has the molecular formula C24H25N5OS2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 55356794
• Molecular Formula: C24H25N5OS2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.15
• IUPAC Name: 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CCn1c(SCC(=O)c2cc(C)n(-c3cccc(SC)c3)c2C)nnc1-c1ccncc1
• InChI: InChI=1S/C24H25N5OS2/c1-5-28-23(18-9-11-25-12-10-18)26-27-24(28)32-15-22(30)21-13-16(2)29(17(21)3)19-7-6-8-20(14-19)31-4/h6-14H,5,15H2,1-4H3
• InChIKey: AXWJZCYKOGIUBS-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 65.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 55356794) is 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)c2cc(C)n(-c3cccc(SC)c3)c2C)nnc1-c1ccncc1.

What is the InChIKey of 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is AXWJZCYKOGIUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS2/c1-5-28-23(18-9-11-25-12-10-18)26-27-24(28)32-15-22(30)21-13-16(2)29(17(21)3)19-7-6-8-20(14-19)31-4/h6-14H,5,15H2,1-4H3.

What are the key properties of 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 463.63 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 55356794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).