5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C18H15F3N6O6 — CID 170914777

IUPAC5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESNCc1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14N6O4.C2HF3O2/c17-6-8-7-21(20-19-8)9-1-2-10-11(5-9)16(26)22(15(10)25)12-3-4-13(23)18-14(12)24;3-2(4,5)1(6)7/h1-2,5,7,12H,3-4,6,17H2,(H,18,23,24);(H,6,7)
InChIKeyPUHBWRLPVVXALE-UHFFFAOYSA-N
MW468.35 g/mol
LogP-0.24
Rot. Bonds3

About 5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 170914777) has the molecular formula C18H15F3N6O6 and a molecular weight of 468.35 g/mol. Its IUPAC name is 5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
PubChem CID170914777
Molecular FormulaC18H15F3N6O6
Molecular Weight468.35 g/mol
Exact Mass468.10
IUPAC Name5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESNCc1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14N6O4.C2HF3O2/c17-6-8-7-21(20-19-8)9-1-2-10-11(5-9)16(26)22(15(10)25)12-3-4-13(23)18-14(12)24;3-2(4,5)1(6)7/h1-2,5,7,12H,3-4,6,17H2,(H,18,23,24);(H,6,7)
InChIKeyPUHBWRLPVVXALE-UHFFFAOYSA-N
XLogP-0.24
TPSA177.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[4-(1-hydroxy-2-phenylethyl)triazol-1-yl]isoindole-1,3-dione
CID 167968292
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
3-[3-oxo-6-[4-(2-piperidin-1-ylethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167990973
2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 166682059
3-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167836286
[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
CID 162482472
6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175455018
3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167839060
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide
CID 167956148
[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]acetyl] 2,2,2-trifluoroacetate
CID 162482484
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
3-[5-[4-[amino(oxan-4-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167852447

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 170914777) is 5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is NCc1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is PUHBWRLPVVXALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4.C2HF3O2/c17-6-8-7-21(20-19-8)9-1-2-10-11(5-9)16(26)22(15(10)25)12-3-4-13(23)18-14(12)24;3-2(4,5)1(6)7/h1-2,5,7,12H,3-4,6,17H2,(H,18,23,24);(H,6,7).
What are the key properties of 5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 468.35 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170914777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).