5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one

C21H24ClN7O3S — CID 145397254

About 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one

5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one (PubChem CID 145397254) has the molecular formula C21H24ClN7O3S and a molecular weight of 489.99 g/mol. Its IUPAC name is 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• PubChem CID: 145397254
• Molecular Formula: C21H24ClN7O3S
• Molecular Weight: 489.99 g/mol
• Exact Mass: 489.13
• IUPAC Name: 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(Cl)cn2)nnc1C1CCC(=O)N1
• InChI: InChI=1S/C21H24ClN7O3S/c1-12(9-17-23-10-13(22)11-24-17)33-28-21-27-26-20(14-7-8-18(30)25-14)29(21)19-15(31-2)5-4-6-16(19)32-3/h4-6,10-12,14H,7-9H2,1-3H3,(H,25,30)(H,27,28)
• InChIKey: ZFQIFPCAXSVKQG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.99
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?

The IUPAC name of 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one (CID 145397254) is 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one.

What is the SMILES notation for 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?

The canonical SMILES for 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one is COc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(Cl)cn2)nnc1C1CCC(=O)N1.

What is the InChIKey of 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?

The InChIKey is ZFQIFPCAXSVKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O3S/c1-12(9-17-23-10-13(22)11-24-17)33-28-21-27-26-20(14-7-8-18(30)25-14)29(21)19-15(31-2)5-4-6-16(19)32-3/h4-6,10-12,14H,7-9H2,1-3H3,(H,25,30)(H,27,28).

What are the key properties of 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?

5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one has a molecular weight of 489.99 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanylamino]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 145397254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).