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

C24H17ClN6O4 — CID 146037884

IUPAC3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
SMILESO=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cn(-c2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C24H17ClN6O4/c25-18-11-12-20(21(13-18)31(34)35)30-15-19(27-28-30)14-29-22(32)24(26-23(29)33,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15H,14H2,(H,26,33)
InChIKeyBLIJBQDKJYCWIH-UHFFFAOYSA-N
MW488.89 g/mol
LogP3.82
Rot. Bonds6

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

3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione (PubChem CID 146037884) has the molecular formula C24H17ClN6O4 and a molecular weight of 488.89 g/mol. Its IUPAC name is 3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
PubChem CID146037884
Molecular FormulaC24H17ClN6O4
Molecular Weight488.89 g/mol
Exact Mass488.10
IUPAC Name3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
SMILESO=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cn(-c2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C24H17ClN6O4/c25-18-11-12-20(21(13-18)31(34)35)30-15-19(27-28-30)14-29-22(32)24(26-23(29)33,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15H,14H2,(H,26,33)
InChIKeyBLIJBQDKJYCWIH-UHFFFAOYSA-N
XLogP3.82
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-[(1-Phenyl-1h-1,2,3-triazol-4-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 146037865
3-[[1-(2-Chlorobenzyl)-1h-1,2,3-triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 146037877
3-[[1-(3-Nitrophenyl)-1h-1,2,3-triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 146037880
3-[[1-(4-Chloro-3-nitrophenyl)-1h-1,2,3-triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 146037885
3-[[1-(2-Chloro-4-nitrophenyl)-1h-1,2,3-triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 146037886
1,3-Bis[[1-(4-nitrophenyl)-1h-1,2,3-triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 146037929
1,3-Bis[[1-(4-chloro-3-nitrophenyl)-1h-1,2,3-triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 146037933
1,3-Bis[[1-(2-chloro-4-nitrophenyl)-1h-1,2,3-triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 146037934

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?
The IUPAC name of 3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione (CID 146037884) is 3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione is O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cn(-c2ccc(Cl)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?
The InChIKey is BLIJBQDKJYCWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O4/c25-18-11-12-20(21(13-18)31(34)35)30-15-19(27-28-30)14-29-22(32)24(26-23(29)33,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15H,14H2,(H,26,33).
What are the key properties of 3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?
3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione has a molecular weight of 488.89 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione is sourced from PubChem (CID 146037884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).