5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione

C13H13N5O3 — CID 66270351

IUPAC5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(NCc3cn(CCO)nn3)ccc21
InChIInChI=1S/C13H13N5O3/c19-4-3-18-7-9(16-17-18)6-14-8-1-2-10-11(5-8)13(21)15-12(10)20/h1-2,5,7,14,19H,3-4,6H2,(H,15,20,21)
InChIKeyNQOGSVOOPXMURX-UHFFFAOYSA-N
MW287.28 g/mol
LogP-0.23
Rot. Bonds5

About 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione

5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 66270351) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione
PubChem CID66270351
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(NCc3cn(CCO)nn3)ccc21
InChIInChI=1S/C13H13N5O3/c19-4-3-18-7-9(16-17-18)6-14-8-1-2-10-11(5-8)13(21)15-12(10)20/h1-2,5,7,14,19H,3-4,6H2,(H,15,20,21)
InChIKeyNQOGSVOOPXMURX-UHFFFAOYSA-N
XLogP-0.23
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione with MolForge

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Related Compounds

5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66270727
2-[4-[(4-fluoroanilino)methyl]triazol-1-yl]ethanol
CID 66268072
5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylphenol
CID 107701075
2-fluoro-5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66268282
2-[4-[(3-methylanilino)methyl]triazol-1-yl]ethanol
CID 66270531
2-[4-[(3,5-difluoroanilino)methyl]triazol-1-yl]ethanol
CID 66269403
N-ethyl-4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66270751
2-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66270955
4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile
CID 66268640
2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66269599
N-ethyl-3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66269230
2-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66269771

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione?
The IUPAC name of 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione (CID 66270351) is 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione?
The canonical SMILES for 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione is O=C1NC(=O)c2cc(NCc3cn(CCO)nn3)ccc21.
What is the InChIKey of 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione?
The InChIKey is NQOGSVOOPXMURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c19-4-3-18-7-9(16-17-18)6-14-8-1-2-10-11(5-8)13(21)15-12(10)20/h1-2,5,7,14,19H,3-4,6H2,(H,15,20,21).
What are the key properties of 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione?
5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 287.28 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 66270351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).