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

C33H24N10O6 — CID 146037929

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

1,3-bis[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione (PubChem CID 146037929) has the molecular formula C33H24N10O6 and a molecular weight of 656.62 g/mol. Its IUPAC name is 1,3-bis[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1,3-bis[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
• PubChem CID: 146037929
• Molecular Formula: C33H24N10O6
• Molecular Weight: 656.62 g/mol
• Exact Mass: 656.19
• IUPAC Name: 1,3-bis[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
• SMILES: O=C1N(Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)C(=O)C(c2ccccc2)(c2ccccc2)N1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
• InChI: InChI=1S/C33H24N10O6/c44-31-33(23-7-3-1-4-8-23,24-9-5-2-6-10-24)39(20-26-22-41(37-35-26)28-13-17-30(18-14-28)43(48)49)32(45)38(31)19-25-21-40(36-34-25)27-11-15-29(16-12-27)42(46)47/h1-18,21-22H,19-20H2
• InChIKey: WEPYJNFRRNNBLW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 188.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.62
LogP ≤ 5	4.57
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-(4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?

The IUPAC name of 1,3-bis[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione (CID 146037929) is 1,3-bis[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione.

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

The canonical SMILES for 1,3-bis[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione is O=C1N(Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)C(=O)C(c2ccccc2)(c2ccccc2)N1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.

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

The InChIKey is WEPYJNFRRNNBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N10O6/c44-31-33(23-7-3-1-4-8-23,24-9-5-2-6-10-24)39(20-26-22-41(37-35-26)28-13-17-30(18-14-28)43(48)49)32(45)38(31)19-25-21-40(36-34-25)27-11-15-29(16-12-27)42(46)47/h1-18,21-22H,19-20H2.

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

1,3-bis[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione has a molecular weight of 656.62 g/mol, XLogP of 4.57, 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-(4-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione is sourced from PubChem (CID 146037929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).