5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C20H17F3N4O4 — CID 18591213

IUPAC5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(N2C(=O)C3N=NN(Cc4cccc(C(F)(F)F)c4)C3C2=O)cc1OC
InChIInChI=1S/C20H17F3N4O4/c1-30-14-7-6-13(9-15(14)31-2)27-18(28)16-17(19(27)29)26(25-24-16)10-11-4-3-5-12(8-11)20(21,22)23/h3-9,16-17H,10H2,1-2H3
InChIKeyAQGWGWQWEHDRKD-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.22
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 18591213) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID18591213
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Name5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(N2C(=O)C3N=NN(Cc4cccc(C(F)(F)F)c4)C3C2=O)cc1OC
InChIInChI=1S/C20H17F3N4O4/c1-30-14-7-6-13(9-15(14)31-2)27-18(28)16-17(19(27)29)26(25-24-16)10-11-4-3-5-12(8-11)20(21,22)23/h3-9,16-17H,10H2,1-2H3
InChIKeyAQGWGWQWEHDRKD-UHFFFAOYSA-N
XLogP3.22
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 18591213) is 5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)C3N=NN(Cc4cccc(C(F)(F)F)c4)C3C2=O)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is AQGWGWQWEHDRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-30-14-7-6-13(9-15(14)31-2)27-18(28)16-17(19(27)29)26(25-24-16)10-11-4-3-5-12(8-11)20(21,22)23/h3-9,16-17H,10H2,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 434.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 18591213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).