2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione

C18H12N6O2S — CID 4900670

IUPAC2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nn2c(-c3cccnc3)nnc2s1
InChIInChI=1S/C18H12N6O2S/c25-16-12-5-1-2-6-13(12)17(26)23(16)9-7-14-22-24-15(20-21-18(24)27-14)11-4-3-8-19-10-11/h1-6,8,10H,7,9H2
InChIKeyVFSWKXUOMOHXLA-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.09
Rot. Bonds4

About 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione

2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione (PubChem CID 4900670) has the molecular formula C18H12N6O2S and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione
PubChem CID4900670
Molecular FormulaC18H12N6O2S
Molecular Weight376.40 g/mol
Exact Mass376.07
IUPAC Name2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nn2c(-c3cccnc3)nnc2s1
InChIInChI=1S/C18H12N6O2S/c25-16-12-5-1-2-6-13(12)17(26)23(16)9-7-14-22-24-15(20-21-18(24)27-14)11-4-3-8-19-10-11/h1-6,8,10H,7,9H2
InChIKeyVFSWKXUOMOHXLA-UHFFFAOYSA-N
XLogP2.09
TPSA93.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
CID 6471901
5-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentan-2-amine
CID 114353152
2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991433
3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine
CID 114353106
2-[2-[3-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
CID 177159090
6-(piperidin-4-ylmethyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353074
6-(4-chlorophenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 935976
3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353146
6-(3,5-dichlorophenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45491583
2-[2-(3-pyridin-3-ylpyrazol-1-yl)ethyl]isoindole-1,3-dione
CID 155798792
2-[5-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione
CID 91963112
3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848731

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione (CID 4900670) is 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nn2c(-c3cccnc3)nnc2s1.
What is the InChIKey of 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione?
The InChIKey is VFSWKXUOMOHXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O2S/c25-16-12-5-1-2-6-13(12)17(26)23(16)9-7-14-22-24-15(20-21-18(24)27-14)11-4-3-8-19-10-11/h1-6,8,10H,7,9H2.
What are the key properties of 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione?
2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione has a molecular weight of 376.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 4900670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).