2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C24H28N4OS — CID 46825680

About 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 46825680) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 46825680
• Molecular Formula: C24H28N4OS
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.20
• IUPAC Name: 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)CCC4)c2C)nnc1C1CC1
• InChI: InChI=1S/C24H28N4OS/c1-4-27-23(18-8-9-18)25-26-24(27)30-14-22(29)21-12-15(2)28(16(21)3)20-11-10-17-6-5-7-19(17)13-20/h10-13,18H,4-9,14H2,1-3H3
• InChIKey: NMPGIBWUZOJZPN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 52.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.05
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-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 46825680) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone is CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)CCC4)c2C)nnc1C1CC1.

What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is NMPGIBWUZOJZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-4-27-23(18-8-9-18)25-26-24(27)30-14-22(29)21-12-15(2)28(16(21)3)20-11-10-17-6-5-7-19(17)13-20/h10-13,18H,4-9,14H2,1-3H3.

What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 420.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 46825680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).