2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid

C15H12N4O3 — CID 83968707

IUPAC2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid
SMILESO=C(Cn1nc2ccc(C(=O)O)cc2n1)Nc1ccccc1
InChIInChI=1S/C15H12N4O3/c20-14(16-11-4-2-1-3-5-11)9-19-17-12-7-6-10(15(21)22)8-13(12)18-19/h1-8H,9H2,(H,16,20)(H,21,22)
InChIKeyLJGVDVGSGGYLHA-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.77
Rot. Bonds4

About 2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid

2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid (PubChem CID 83968707) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid
PubChem CID83968707
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid
SMILESO=C(Cn1nc2ccc(C(=O)O)cc2n1)Nc1ccccc1
InChIInChI=1S/C15H12N4O3/c20-14(16-11-4-2-1-3-5-11)9-19-17-12-7-6-10(15(21)22)8-13(12)18-19/h1-8H,9H2,(H,16,20)(H,21,22)
InChIKeyLJGVDVGSGGYLHA-UHFFFAOYSA-N
XLogP1.77
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 43431779
N-(3-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 856053
4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-phenylacetamide
CID 860418
N-[2-[2-(2-anilino-2-oxoethyl)tetrazol-5-yl]phenyl]benzamide
CID 1455558
2-(2-pyrrolidin-1-ylethyl)benzotriazole-5-carboxylic acid
CID 83968734
1-(2-anilino-2-oxoethyl)-6-oxopyridine-3-carboxylic acid
CID 29293383
3-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]benzoic acid
CID 108794871
N-(3-phenoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 4588904
N-phenyl-2-(tetrazol-1-yl)acetamide
CID 24977364
N-(4-tert-butylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508157
4-[[2-[5-(3-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzamide
CID 7491286

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid (CID 83968707) is 2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid is O=C(Cn1nc2ccc(C(=O)O)cc2n1)Nc1ccccc1.
What is the InChIKey of 2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid?
The InChIKey is LJGVDVGSGGYLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-14(16-11-4-2-1-3-5-11)9-19-17-12-7-6-10(15(21)22)8-13(12)18-19/h1-8H,9H2,(H,16,20)(H,21,22).
What are the key properties of 2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid?
2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-2-oxoethyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 83968707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).