2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid

C16H15N5O5 — CID 168557985

IUPAC2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid
SMILESCc1cc(-n2cncn2)cc(C(=O)O)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C16H15N5O5/c1-9-4-10(21-8-17-7-18-21)5-11(16(25)26)14(9)19-12-6-13(23)20(2-3-22)15(12)24/h4-8,19,22H,2-3H2,1H3,(H,25,26)
InChIKeyMDBWOAHCGWJIST-UHFFFAOYSA-N
MW357.33 g/mol
LogP-0.07
Rot. Bonds6

About 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid

2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 168557985) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID168557985
Molecular FormulaC16H15N5O5
Molecular Weight357.33 g/mol
Exact Mass357.11
IUPAC Name2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid
SMILESCc1cc(-n2cncn2)cc(C(=O)O)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C16H15N5O5/c1-9-4-10(21-8-17-7-18-21)5-11(16(25)26)14(9)19-12-6-13(23)20(2-3-22)15(12)24/h4-8,19,22H,2-3H2,1H3,(H,25,26)
InChIKeyMDBWOAHCGWJIST-UHFFFAOYSA-N
XLogP-0.07
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
CID 168559540
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide
CID 168559899
5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid
CID 168560124
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzamide
CID 168560554
methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate
CID 168556196
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
1-(2-hydroxyethyl)-3-(methylamino)pyrrole-2,5-dione
CID 4512557
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957
3-(5-bromo-2-fluoro-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557719

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid (CID 168557985) is 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid is Cc1cc(-n2cncn2)cc(C(=O)O)c1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is MDBWOAHCGWJIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5/c1-9-4-10(21-8-17-7-18-21)5-11(16(25)26)14(9)19-12-6-13(23)20(2-3-22)15(12)24/h4-8,19,22H,2-3H2,1H3,(H,25,26).
What are the key properties of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid?
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 357.33 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 168557985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).