1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H31N5O2S — CID 31158287

About 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 31158287) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 31158287
• Molecular Formula: C27H31N5O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COCCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)nnc1-c1ccncc1
• InChI: InChI=1S/C27H31N5O2S/c1-18(2)21-6-8-23(9-7-21)32-19(3)16-24(20(32)4)25(33)17-35-27-30-29-26(31(27)14-15-34-5)22-10-12-28-13-11-22/h6-13,16,18H,14-15,17H2,1-5H3
• InChIKey: PADHACWDTYEYSE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 74.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	5.49
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-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 31158287) is 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)nnc1-c1ccncc1.

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

The InChIKey is PADHACWDTYEYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18(2)21-6-8-23(9-7-21)32-19(3)16-24(20(32)4)25(33)17-35-27-30-29-26(31(27)14-15-34-5)22-10-12-28-13-11-22/h6-13,16,18H,14-15,17H2,1-5H3.

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

1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 489.65 g/mol, XLogP of 5.49, 10 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-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 31158287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).