5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H13ClFN5O4 — CID 167954513

IUPAC5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(-c4cn(-c5cccc(Cl)c5F)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H13ClFN5O4/c22-13-2-1-3-15(18(13)23)27-9-14(25-26-27)10-4-5-11-12(8-10)21(32)28(20(11)31)16-6-7-17(29)24-19(16)30/h1-5,8-9,16H,6-7H2,(H,24,29,30)
InChIKeyYBUDCIPGMLSNLT-UHFFFAOYSA-N
MW453.82 g/mol
LogP2.13
Rot. Bonds3

About 5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167954513) has the molecular formula C21H13ClFN5O4 and a molecular weight of 453.82 g/mol. Its IUPAC name is 5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167954513
Molecular FormulaC21H13ClFN5O4
Molecular Weight453.82 g/mol
Exact Mass453.06
IUPAC Name5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(-c4cn(-c5cccc(Cl)c5F)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H13ClFN5O4/c22-13-2-1-3-15(18(13)23)27-9-14(25-26-27)10-4-5-11-12(8-10)21(32)28(20(11)31)16-6-7-17(29)24-19(16)30/h1-5,8-9,16H,6-7H2,(H,24,29,30)
InChIKeyYBUDCIPGMLSNLT-UHFFFAOYSA-N
XLogP2.13
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.82
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide
CID 167956148
4-[4-(4-cyclopentyloxyphenyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167797897
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione
CID 167826196
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
3-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid
CID 177125946
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
2-(2,6-dioxopiperidin-3-yl)-5-nitrosoisoindole-1,3-dione
CID 163290580
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 158795821

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167954513) is 5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(-c4cn(-c5cccc(Cl)c5F)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is YBUDCIPGMLSNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O4/c22-13-2-1-3-15(18(13)23)27-9-14(25-26-27)10-4-5-11-12(8-10)21(32)28(20(11)31)16-6-7-17(29)24-19(16)30/h1-5,8-9,16H,6-7H2,(H,24,29,30).
What are the key properties of 5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 453.82 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167954513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).