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

C19H15F3N4O2 — CID 98369195

IUPAC(3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](N=NN3c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C19H15F3N4O2/c1-10-6-11(2)8-14(7-10)25-17(27)15-16(18(25)28)26(24-23-15)13-5-3-4-12(9-13)19(20,21)22/h3-9,15-16H,1-2H3/t15-,16+/m1/s1
InChIKeyNDXJMMADIJLPDS-CVEARBPZSA-N
MW388.35 g/mol
LogP3.82
Rot. Bonds2

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

(3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98369195) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is (3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98369195
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name(3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](N=NN3c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C19H15F3N4O2/c1-10-6-11(2)8-14(7-10)25-17(27)15-16(18(25)28)26(24-23-15)13-5-3-4-12(9-13)19(20,21)22/h3-9,15-16H,1-2H3/t15-,16+/m1/s1
InChIKeyNDXJMMADIJLPDS-CVEARBPZSA-N
XLogP3.82
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.82
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

(3aS,6aS)-5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185726
3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377196
(3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849180
(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92766508
(3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369214
(3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185764
(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30848907
(3aS,6aR)-3-(3-fluorophenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92879990
(3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51661678
(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369525
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369540
(3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208362

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98369195) is (3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](N=NN3c3cccc(C(F)(F)F)c3)C2=O)c1.
What is the InChIKey of (3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is NDXJMMADIJLPDS-CVEARBPZSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-10-6-11(2)8-14(7-10)25-17(27)15-16(18(25)28)26(24-23-15)13-5-3-4-12(9-13)19(20,21)22/h3-9,15-16H,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 388.35 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98369195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).