4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione

C16H17N5O5 — CID 168557490

IUPAC4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)n(-c2cccc(NC3=CC(=O)N(CCO)C3=O)c2)c(=O)n1C
InChIInChI=1S/C16H17N5O5/c1-18-15(25)21(16(26)19(18)2)11-5-3-4-10(8-11)17-12-9-13(23)20(6-7-22)14(12)24/h3-5,8-9,17,22H,6-7H2,1-2H3
InChIKeyXBNFEEQLTWRHNT-UHFFFAOYSA-N
MW359.34 g/mol
LogP-1.47
Rot. Bonds5

About 4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione

4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione (PubChem CID 168557490) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
PubChem CID168557490
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)n(-c2cccc(NC3=CC(=O)N(CCO)C3=O)c2)c(=O)n1C
InChIInChI=1S/C16H17N5O5/c1-18-15(25)21(16(26)19(18)2)11-5-3-4-10(8-11)17-12-9-13(23)20(6-7-22)14(12)24/h3-5,8-9,17,22H,6-7H2,1-2H3
InChIKeyXBNFEEQLTWRHNT-UHFFFAOYSA-N
XLogP-1.47
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-1.47
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

3-[3-(dimethylamino)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556942
3-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]prop-2-enoic acid
CID 168559932
2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 168560117
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-methylbenzamide
CID 168558655
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556877
3-[3-(3-fluoro-4-methoxyphenyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557935
3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559977
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168558914

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione (CID 168557490) is 4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione is Cn1c(=O)n(-c2cccc(NC3=CC(=O)N(CCO)C3=O)c2)c(=O)n1C.
What is the InChIKey of 4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is XBNFEEQLTWRHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-18-15(25)21(16(26)19(18)2)11-5-3-4-10(8-11)17-12-9-13(23)20(6-7-22)14(12)24/h3-5,8-9,17,22H,6-7H2,1-2H3.
What are the key properties of 4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione?
4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 359.34 g/mol, XLogP of -1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 168557490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).