5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid

C12H11N5O4 — CID 63283056

IUPAC5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid
SMILESCC(=O)Nc1ccc(NC(=O)c2cn[nH]n2)c(C(=O)O)c1
InChIInChI=1S/C12H11N5O4/c1-6(18)14-7-2-3-9(8(4-7)12(20)21)15-11(19)10-5-13-17-16-10/h2-5H,1H3,(H,14,18)(H,15,19)(H,20,21)(H,13,16,17)
InChIKeyGLSPHUOIFBDYKD-UHFFFAOYSA-N
MW289.25 g/mol
LogP0.71
Rot. Bonds4

About 5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid

5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid (PubChem CID 63283056) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is 5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid
PubChem CID63283056
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid
SMILESCC(=O)Nc1ccc(NC(=O)c2cn[nH]n2)c(C(=O)O)c1
InChIInChI=1S/C12H11N5O4/c1-6(18)14-7-2-3-9(8(4-7)12(20)21)15-11(19)10-5-13-17-16-10/h2-5H,1H3,(H,14,18)(H,15,19)(H,20,21)(H,13,16,17)
InChIKeyGLSPHUOIFBDYKD-UHFFFAOYSA-N
XLogP0.71
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamido-3-chlorophenyl)-2H-triazole-4-carboxamide
CID 112729777
N-(5-acetamido-2-ethylphenyl)-2H-triazole-4-carboxamide
CID 110475529
2-(2H-triazole-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 66270274
N-(2-acetylphenyl)-2H-triazole-4-carboxamide
CID 78969669
N-(3-chloro-4-methylphenyl)-2H-triazole-4-carboxamide
CID 110475458
N-(3,4-dimethylphenyl)-2H-triazole-4-carboxamide
CID 47334767
4-(2H-triazole-4-carbonylamino)benzoic acid
CID 62033868
N-(3-iodophenyl)-2H-triazole-4-carboxamide
CID 47338141
N-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxamide
CID 47338086
N-[4-(carbamoylamino)phenyl]-2H-triazole-4-carboxamide
CID 47338316
5-acetamido-2-[(2-acetamidoacetyl)amino]benzoic acid
CID 24705583
methyl 2-(2H-triazole-4-carbonylamino)benzoate
CID 78969246

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid?
The IUPAC name of 5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid (CID 63283056) is 5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid.
What is the SMILES notation for 5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid?
The canonical SMILES for 5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid is CC(=O)Nc1ccc(NC(=O)c2cn[nH]n2)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid?
The InChIKey is GLSPHUOIFBDYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c1-6(18)14-7-2-3-9(8(4-7)12(20)21)15-11(19)10-5-13-17-16-10/h2-5H,1H3,(H,14,18)(H,15,19)(H,20,21)(H,13,16,17).
What are the key properties of 5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid?
5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid has a molecular weight of 289.25 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid is sourced from PubChem (CID 63283056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).