1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H25ClN4O3S — CID 3923047

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3923047) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 3923047
• Molecular Formula: C22H25ClN4O3S
• Molecular Weight: 460.99 g/mol
• Exact Mass: 460.13
• IUPAC Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COCCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H25ClN4O3S/c1-13-19(15(3)28)14(2)24-20(13)18(29)12-31-22-26-25-21(27(22)10-5-11-30-4)16-6-8-17(23)9-7-16/h6-9,24H,5,10-12H2,1-4H3
• InChIKey: POHCXPAYVJTSER-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.99
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3923047) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is POHCXPAYVJTSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-13-19(15(3)28)14(2)24-20(13)18(29)12-31-22-26-25-21(27(22)10-5-11-30-4)16-6-8-17(23)9-7-16/h6-9,24H,5,10-12H2,1-4H3.

What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 460.99 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3923047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).