1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione

C16H14N6O3S — CID 168560474

IUPAC1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione
SMILESCc1nnc2sc(-c3cccc(NC4=CC(=O)N(CCO)C4=O)c3)nn12
InChIInChI=1S/C16H14N6O3S/c1-9-18-19-16-22(9)20-14(26-16)10-3-2-4-11(7-10)17-12-8-13(24)21(5-6-23)15(12)25/h2-4,7-8,17,23H,5-6H2,1H3
InChIKeyFTSAPOIDLXFPTJ-UHFFFAOYSA-N
MW370.39 g/mol
LogP0.82
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione (PubChem CID 168560474) has the molecular formula C16H14N6O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione
PubChem CID168560474
Molecular FormulaC16H14N6O3S
Molecular Weight370.39 g/mol
Exact Mass370.08
IUPAC Name1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione
SMILESCc1nnc2sc(-c3cccc(NC4=CC(=O)N(CCO)C4=O)c3)nn12
InChIInChI=1S/C16H14N6O3S/c1-9-18-19-16-22(9)20-14(26-16)10-3-2-4-11(7-10)17-12-8-13(24)21(5-6-23)15(12)25/h2-4,7-8,17,23H,5-6H2,1H3
InChIKeyFTSAPOIDLXFPTJ-UHFFFAOYSA-N
XLogP0.82
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953590
1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557915
2,2,2-trifluoro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17334942
1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione
CID 168557973
4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
CID 168557490
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-methylbenzamide
CID 168558655
1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione
CID 168559149
3-[3-(3-fluoro-4-methoxyphenyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557935
4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017641
N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 4238649
2-methoxy-3-methyl-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3612421
3-bromo-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3285351

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione (CID 168560474) is 1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione is Cc1nnc2sc(-c3cccc(NC4=CC(=O)N(CCO)C4=O)c3)nn12.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione?
The InChIKey is FTSAPOIDLXFPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3S/c1-9-18-19-16-22(9)20-14(26-16)10-3-2-4-11(7-10)17-12-8-13(24)21(5-6-23)15(12)25/h2-4,7-8,17,23H,5-6H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione has a molecular weight of 370.39 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168560474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).