2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C24H24N4OS2 — CID 46822986

About 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 46822986) has the molecular formula C24H24N4OS2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
• PubChem CID: 46822986
• Molecular Formula: C24H24N4OS2
• Molecular Weight: 448.62 g/mol
• Exact Mass: 448.14
• IUPAC Name: 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C24H24N4OS2/c1-16-13-21(17(2)27(16)18-7-4-3-5-8-18)22(29)15-31-24-26-25-23(28(24)19-10-11-19)14-20-9-6-12-30-20/h3-9,12-13,19H,10-11,14-15H2,1-2H3
• InChIKey: JPLCGUDLORAMDE-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 52.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?

The IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 46822986) is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

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

The canonical SMILES for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(C)n1-c1ccccc1.

What is the InChIKey of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?

The InChIKey is JPLCGUDLORAMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS2/c1-16-13-21(17(2)27(16)18-7-4-3-5-8-18)22(29)15-31-24-26-25-23(28(24)19-10-11-19)14-20-9-6-12-30-20/h3-9,12-13,19H,10-11,14-15H2,1-2H3.

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

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 448.62 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 46822986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).