(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C18H15FN4O4 — CID 98369125

IUPAC(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(N2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1OC
InChIInChI=1S/C18H15FN4O4/c1-26-13-8-7-12(9-14(13)27-2)23-16-15(20-21-23)17(24)22(18(16)25)11-5-3-10(19)4-6-11/h3-9,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyLDLLUNIFANAXMZ-HOTGVXAUSA-N
MW370.34 g/mol
LogP2.34
Rot. Bonds4

About (3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98369125) has the molecular formula C18H15FN4O4 and a molecular weight of 370.34 g/mol. Its IUPAC name is (3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98369125
Molecular FormulaC18H15FN4O4
Molecular Weight370.34 g/mol
Exact Mass370.11
IUPAC Name(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(N2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1OC
InChIInChI=1S/C18H15FN4O4/c1-26-13-8-7-12(9-14(13)27-2)23-16-15(20-21-23)17(24)22(18(16)25)11-5-3-10(19)4-6-11/h3-9,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyLDLLUNIFANAXMZ-HOTGVXAUSA-N
XLogP2.34
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-5-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369464
(3aS,6aR)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369254
(3aS,6aR)-3-(3-fluorophenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92879990
(3aS,6aS)-3-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369183
(3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185684
(3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849180
(3aS,6aR)-5-(3-fluorophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369550
(3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98187055
(3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98188516
(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369346
(3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92880013
N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18591354

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98369125) is (3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1OC.
What is the InChIKey of (3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is LDLLUNIFANAXMZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H15FN4O4/c1-26-13-8-7-12(9-14(13)27-2)23-16-15(20-21-23)17(24)22(18(16)25)11-5-3-10(19)4-6-11/h3-9,15-16H,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 370.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98369125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).