butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

C20H20ClN5O6 — CID 135473393

About butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 135473393) has the molecular formula C20H20ClN5O6 and a molecular weight of 461.86 g/mol. Its IUPAC name is butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 135473393
• Molecular Formula: C20H20ClN5O6
• Molecular Weight: 461.86 g/mol
• Exact Mass: 461.11
• IUPAC Name: butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
• SMILES: CC1=CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C16H14ClN5O2.C4H6O4/c1-9-8-12(10-2-4-11(17)5-3-10)22-15(18-9)19-16(20-22)21-13(23)6-7-14(21)24;5-3(6)1-2-4(7)8/h2-5,8,12H,6-7H2,1H3,(H,18,19,20);1-2H2,(H,5,6)(H,7,8)
• InChIKey: LWPOFSWBIHYPJM-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 154.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.86
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (CID 135473393) is butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is CC1=CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?

The InChIKey is LWPOFSWBIHYPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2.C4H6O4/c1-9-8-12(10-2-4-11(17)5-3-10)22-15(18-9)19-16(20-22)21-13(23)6-7-14(21)24;5-3(6)1-2-4(7)8/h2-5,8,12H,6-7H2,1H3,(H,18,19,20);1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?

butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 461.86 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 135473393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).