2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone

C22H25ClN4OS — CID 16541049

About 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone (PubChem CID 16541049) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
• PubChem CID: 16541049
• Molecular Formula: C22H25ClN4OS
• Molecular Weight: 428.99 g/mol
• Exact Mass: 428.14
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
• SMILES: C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H25ClN4OS/c1-5-11-26-15(3)13-19(16(26)4)20(28)14-29-22-25-24-21(27(22)12-6-2)17-7-9-18(23)10-8-17/h6-10,13H,2,5,11-12,14H2,1,3-4H3
• InChIKey: VBLBNQGSBRFYMQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 52.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.99
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone (CID 16541049) is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone is C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone?

The InChIKey is VBLBNQGSBRFYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-5-11-26-15(3)13-19(16(26)4)20(28)14-29-22-25-24-21(27(22)12-6-2)17-7-9-18(23)10-8-17/h6-10,13H,2,5,11-12,14H2,1,3-4H3.

What are the key properties of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone?

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone has a molecular weight of 428.99 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone is sourced from PubChem (CID 16541049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).