2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C22H27ClN4OS — CID 18279346

About 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 18279346) has the molecular formula C22H27ClN4OS and a molecular weight of 431.01 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 18279346
• Molecular Formula: C22H27ClN4OS
• Molecular Weight: 431.01 g/mol
• Exact Mass: 430.16
• IUPAC Name: 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2n[nH]c(C(C)(C)C)n2)c(C)n1CCc1ccc(Cl)cc1
• InChI: InChI=1S/C22H27ClN4OS/c1-14-12-18(15(2)27(14)11-10-16-6-8-17(23)9-7-16)19(28)13-29-21-24-20(25-26-21)22(3,4)5/h6-9,12H,10-11,13H2,1-5H3,(H,24,25,26)
• InChIKey: GCJVKWKZZYILRX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.01
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 18279346) is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

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

The canonical SMILES for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2n[nH]c(C(C)(C)C)n2)c(C)n1CCc1ccc(Cl)cc1.

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

The InChIKey is GCJVKWKZZYILRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4OS/c1-14-12-18(15(2)27(14)11-10-16-6-8-17(23)9-7-16)19(28)13-29-21-24-20(25-26-21)22(3,4)5/h6-9,12H,10-11,13H2,1-5H3,(H,24,25,26).

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

2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 431.01 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 18279346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).