1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C29H26N4OS — CID 3929310

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3929310) has the molecular formula C29H26N4OS and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 3929310
• Molecular Formula: C29H26N4OS
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.18
• IUPAC Name: 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: Cc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)c2C)cc1
• InChI: InChI=1S/C29H26N4OS/c1-20-14-16-25(17-15-20)32-21(2)18-26(22(32)3)27(34)19-35-29-31-30-28(23-10-6-4-7-11-23)33(29)24-12-8-5-9-13-24/h4-18H,19H2,1-3H3
• InChIKey: ILCAFHXPKJDJSF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 52.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3929310) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

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

The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)c2C)cc1.

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

The InChIKey is ILCAFHXPKJDJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4OS/c1-20-14-16-25(17-15-20)32-21(2)18-26(22(32)3)27(34)19-35-29-31-30-28(23-10-6-4-7-11-23)33(29)24-12-8-5-9-13-24/h4-18H,19H2,1-3H3.

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

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 478.62 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3929310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).