1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid

C12H12N4O5 — CID 114343389

IUPAC1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)c2cccc(O)c2O)nn1
InChIInChI=1S/C12H12N4O5/c17-9-3-1-2-7(10(9)18)11(19)13-4-5-16-6-8(12(20)21)14-15-16/h1-3,6,17-18H,4-5H2,(H,13,19)(H,20,21)
InChIKeyXMXSUZNUFDZGLY-UHFFFAOYSA-N
MW292.25 g/mol
LogP-0.18
Rot. Bonds5

About 1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 114343389) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID114343389
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)c2cccc(O)c2O)nn1
InChIInChI=1S/C12H12N4O5/c17-9-3-1-2-7(10(9)18)11(19)13-4-5-16-6-8(12(20)21)14-15-16/h1-3,6,17-18H,4-5H2,(H,13,19)(H,20,21)
InChIKeyXMXSUZNUFDZGLY-UHFFFAOYSA-N
XLogP-0.18
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid
CID 81480662
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
1-[2-[(2-methylpyridine-4-carbonyl)amino]ethyl]triazole-4-carboxylic acid
CID 106752673
1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 62027062
1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500024
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 107325487
1-[2-(piperidin-1-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
CID 83020136
1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
1-[2-[[2-(5-amino-2-pyridinyl)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500286
1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
CID 103233895
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid (CID 114343389) is 1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNC(=O)c2cccc(O)c2O)nn1.
What is the InChIKey of 1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is XMXSUZNUFDZGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c17-9-3-1-2-7(10(9)18)11(19)13-4-5-16-6-8(12(20)21)14-15-16/h1-3,6,17-18H,4-5H2,(H,13,19)(H,20,21).
What are the key properties of 1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 292.25 g/mol, XLogP of -0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 114343389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).