1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H36N4O3S — CID 42988339

About 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 42988339) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 42988339
• Molecular Formula: C26H36N4O3S
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.25
• IUPAC Name: 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COCC(C)n1c(C)cc(C(=O)CSc2nnc(COc3ccccc3)n2CCC(C)C)c1C
• InChI: InChI=1S/C26H36N4O3S/c1-18(2)12-13-29-25(16-33-22-10-8-7-9-11-22)27-28-26(29)34-17-24(31)23-14-19(3)30(21(23)5)20(4)15-32-6/h7-11,14,18,20H,12-13,15-17H2,1-6H3
• InChIKey: DNILTGDVHUKJGT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 71.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 42988339) is 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCC(C)n1c(C)cc(C(=O)CSc2nnc(COc3ccccc3)n2CCC(C)C)c1C.

What is the InChIKey of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is DNILTGDVHUKJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-18(2)12-13-29-25(16-33-22-10-8-7-9-11-22)27-28-26(29)34-17-24(31)23-14-19(3)30(21(23)5)20(4)15-32-6/h7-11,14,18,20H,12-13,15-17H2,1-6H3.

What are the key properties of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 484.67 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 42988339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).