5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C18H14F2N4O2 — CID 46377185

IUPAC5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2N=NC3C(=O)N(c4ccc(F)c(F)c4)C(=O)C32)c(C)c1
InChIInChI=1S/C18H14F2N4O2/c1-9-3-6-14(10(2)7-9)24-16-15(21-22-24)17(25)23(18(16)26)11-4-5-12(19)13(20)8-11/h3-8,15-16H,1-2H3
InChIKeyJFGSWCHQTNAXKU-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.08
Rot. Bonds2

About 5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 46377185) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID46377185
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2N=NC3C(=O)N(c4ccc(F)c(F)c4)C(=O)C32)c(C)c1
InChIInChI=1S/C18H14F2N4O2/c1-9-3-6-14(10(2)7-9)24-16-15(21-22-24)17(25)23(18(16)26)11-4-5-12(19)13(20)8-11/h3-8,15-16H,1-2H3
InChIKeyJFGSWCHQTNAXKU-UHFFFAOYSA-N
XLogP3.08
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 46377185) is 5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2N=NC3C(=O)N(c4ccc(F)c(F)c4)C(=O)C32)c(C)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is JFGSWCHQTNAXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-9-3-6-14(10(2)7-9)24-16-15(21-22-24)17(25)23(18(16)26)11-4-5-12(19)13(20)8-11/h3-8,15-16H,1-2H3.
What are the key properties of 5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 356.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 46377185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).