1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid

C11H11N5O3 — CID 66289742

IUPAC1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESNc1ccccc1NC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H11N5O3/c12-7-3-1-2-4-8(7)13-10(17)6-16-5-9(11(18)19)14-15-16/h1-5H,6,12H2,(H,13,17)(H,18,19)
InChIKeyJGBFOWMYNDRBDJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.20
Rot. Bonds4

About 1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289742) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289742
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESNc1ccccc1NC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H11N5O3/c12-7-3-1-2-4-8(7)13-10(17)6-16-5-9(11(18)19)14-15-16/h1-5H,6,12H2,(H,13,17)(H,18,19)
InChIKeyJGBFOWMYNDRBDJ-UHFFFAOYSA-N
XLogP0.20
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62060401
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061222
1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82803193
1-[2-[4-(2-hydroxyethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289113
1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66290982
1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317412
1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289546
1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289946
2-[[2-(2-aminoanilino)-2-oxoethyl]amino]-N-(2-aminophenyl)acetamide
CID 102158017
1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289937

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 66289742) is 1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid is Nc1ccccc1NC(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is JGBFOWMYNDRBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c12-7-3-1-2-4-8(7)13-10(17)6-16-5-9(11(18)19)14-15-16/h1-5H,6,12H2,(H,13,17)(H,18,19).
What are the key properties of 1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).