3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C23H19F3N6O3 — CID 46484774

IUPAC3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3C(=O)NC(C)(c4cccc(C(F)(F)F)c4)C3=O)n21
InChIInChI=1S/C23H19F3N6O3/c1-12-7-8-16-15(9-12)18(33)30(3)20-29-28-17(32(16)20)11-31-19(34)22(2,27-21(31)35)13-5-4-6-14(10-13)23(24,25)26/h4-10H,11H2,1-3H3,(H,27,35)
InChIKeyRHOSPVSCFHWNDW-UHFFFAOYSA-N
MW484.44 g/mol
LogP2.88
Rot. Bonds3

About 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 46484774) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID46484774
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC Name3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3C(=O)NC(C)(c4cccc(C(F)(F)F)c4)C3=O)n21
InChIInChI=1S/C23H19F3N6O3/c1-12-7-8-16-15(9-12)18(33)30(3)20-29-28-17(32(16)20)11-31-19(34)22(2,27-21(31)35)13-5-4-6-14(10-13)23(24,25)26/h4-10H,11H2,1-3H3,(H,27,35)
InChIKeyRHOSPVSCFHWNDW-UHFFFAOYSA-N
XLogP2.88
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 46484774) is 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3C(=O)NC(C)(c4cccc(C(F)(F)F)c4)C3=O)n21.
What is the InChIKey of 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is RHOSPVSCFHWNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-12-7-8-16-15(9-12)18(33)30(3)20-29-28-17(32(16)20)11-31-19(34)22(2,27-21(31)35)13-5-4-6-14(10-13)23(24,25)26/h4-10H,11H2,1-3H3,(H,27,35).
What are the key properties of 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 484.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46484774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).