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

C20H17F3N4O2 — CID 98208362

IUPAC(3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccc(N2C(=O)[C@H]3N=NN(Cc4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H17F3N4O2/c1-2-12-6-8-15(9-7-12)27-18(28)16-17(19(27)29)26(25-24-16)11-13-4-3-5-14(10-13)20(21,22)23/h3-10,16-17H,2,11H2,1H3/t16-,17-/m0/s1
InChIKeyNMURZSRHNBTVLE-IRXDYDNUSA-N
MW402.38 g/mol
LogP3.76
Rot. Bonds4

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

(3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98208362) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98208362
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name(3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccc(N2C(=O)[C@H]3N=NN(Cc4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H17F3N4O2/c1-2-12-6-8-15(9-7-12)27-18(28)16-17(19(27)29)26(25-24-16)11-13-4-3-5-14(10-13)20(21,22)23/h3-10,16-17H,2,11H2,1H3/t16-,17-/m0/s1
InChIKeyNMURZSRHNBTVLE-IRXDYDNUSA-N
XLogP3.76
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 20855445
5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591213
(3aS,6aS)-5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185726
(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208297
(3aS,6aR)-5-(4-methylphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208112
5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46253728
(3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245634
(3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245928
5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591016
(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208285
(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245841
(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245597

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98208362) is (3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCc1ccc(N2C(=O)[C@H]3N=NN(Cc4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is NMURZSRHNBTVLE-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-2-12-6-8-15(9-7-12)27-18(28)16-17(19(27)29)26(25-24-16)11-13-4-3-5-14(10-13)20(21,22)23/h3-10,16-17H,2,11H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 402.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98208362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).