1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H21FN4O2S — CID 18132889

About 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 18132889) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 18132889
• Molecular Formula: C22H21FN4O2S
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.14
• IUPAC Name: 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nncn2Cc2ccco2)c(C)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C22H21FN4O2S/c1-15-10-20(16(2)27(15)11-17-5-7-18(23)8-6-17)21(28)13-30-22-25-24-14-26(22)12-19-4-3-9-29-19/h3-10,14H,11-13H2,1-2H3
• InChIKey: OWIWJJFOMJYORC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 65.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 18132889) is 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nncn2Cc2ccco2)c(C)n1Cc1ccc(F)cc1.

What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is OWIWJJFOMJYORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-15-10-20(16(2)27(15)11-17-5-7-18(23)8-6-17)21(28)13-30-22-25-24-14-26(22)12-19-4-3-9-29-19/h3-10,14H,11-13H2,1-2H3.

What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 424.50 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 18132889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).