1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione

C33H22Cl2N10O6 — CID 146037934

About 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione

1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione (PubChem CID 146037934) has the molecular formula C33H22Cl2N10O6 and a molecular weight of 725.51 g/mol. Its IUPAC name is 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
• PubChem CID: 146037934
• Molecular Formula: C33H22Cl2N10O6
• Molecular Weight: 725.51 g/mol
• Exact Mass: 724.11
• IUPAC Name: 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
• SMILES: O=C1N(Cc2cn(-c3ccc([N+](=O)[O-])cc3Cl)nn2)C(=O)C(c2ccccc2)(c2ccccc2)N1Cc1cn(-c2ccc([N+](=O)[O-])cc2Cl)nn1
• InChI: InChI=1S/C33H22Cl2N10O6/c34-27-15-25(44(48)49)11-13-29(27)42-19-23(36-38-42)17-40-31(46)33(21-7-3-1-4-8-21,22-9-5-2-6-10-22)41(32(40)47)18-24-20-43(39-37-24)30-14-12-26(45(50)51)16-28(30)35/h1-16,19-20H,17-18H2
• InChIKey: GCQBDGCBFWOTOH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 188.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.51
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?

The IUPAC name of 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione (CID 146037934) is 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione.

What is the SMILES notation for 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?

The canonical SMILES for 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione is O=C1N(Cc2cn(-c3ccc([N+](=O)[O-])cc3Cl)nn2)C(=O)C(c2ccccc2)(c2ccccc2)N1Cc1cn(-c2ccc([N+](=O)[O-])cc2Cl)nn1.

What is the InChIKey of 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?

The InChIKey is GCQBDGCBFWOTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22Cl2N10O6/c34-27-15-25(44(48)49)11-13-29(27)42-19-23(36-38-42)17-40-31(46)33(21-7-3-1-4-8-21,22-9-5-2-6-10-22)41(32(40)47)18-24-20-43(39-37-24)30-14-12-26(45(50)51)16-28(30)35/h1-16,19-20H,17-18H2.

What are the key properties of 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?

1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione has a molecular weight of 725.51 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione is sourced from PubChem (CID 146037934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).