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

C23H28N4OS — CID 46676408

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

2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone (PubChem CID 46676408) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
• PubChem CID: 46676408
• Molecular Formula: C23H28N4OS
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.20
• IUPAC Name: 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
• SMILES: Cc1ccc(-n2c(C)cc(C(=O)CSc3nnc(C(C)C)n3C3CC3)c2C)cc1
• InChI: InChI=1S/C23H28N4OS/c1-14(2)22-24-25-23(27(22)19-10-11-19)29-13-21(28)20-12-16(4)26(17(20)5)18-8-6-15(3)7-9-18/h6-9,12,14,19H,10-11,13H2,1-5H3
• InChIKey: VWEVVFGZIJFKKH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 52.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	5.43
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 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?

The IUPAC name of 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone (CID 46676408) is 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone.

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

The canonical SMILES for 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CSc3nnc(C(C)C)n3C3CC3)c2C)cc1.

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

The InChIKey is VWEVVFGZIJFKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-14(2)22-24-25-23(27(22)19-10-11-19)29-13-21(28)20-12-16(4)26(17(20)5)18-8-6-15(3)7-9-18/h6-9,12,14,19H,10-11,13H2,1-5H3.

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

2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 408.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 46676408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).