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

C10H8N4O3 — CID 62033868

IUPAC4-(2H-triazole-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C10H8N4O3/c15-9(8-5-11-14-13-8)12-7-3-1-6(2-4-7)10(16)17/h1-5H,(H,12,15)(H,16,17)(H,11,13,14)
InChIKeyZIYORJIEKNFQID-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.76
Rot. Bonds3

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

4-(2H-triazole-4-carbonylamino)benzoic acid (PubChem CID 62033868) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 4-(2H-triazole-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-(2H-triazole-4-carbonylamino)benzoic acid
PubChem CID62033868
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name4-(2H-triazole-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C10H8N4O3/c15-9(8-5-11-14-13-8)12-7-3-1-6(2-4-7)10(16)17/h1-5H,(H,12,15)(H,16,17)(H,11,13,14)
InChIKeyZIYORJIEKNFQID-UHFFFAOYSA-N
XLogP0.76
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(carbamoylamino)phenyl]-2H-triazole-4-carboxamide
CID 47338316
N-[4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 110475487
4-chloro-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283058
3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid
CID 78979322
4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 114003870
N-(3-chloro-4-methylphenyl)-2H-triazole-4-carboxamide
CID 110475458
N-(3,4-dimethylphenyl)-2H-triazole-4-carboxamide
CID 47334767
N-[4-(methylsulfamoyl)phenyl]-2H-triazole-4-carboxamide
CID 78969284
5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283056
N-[4-(tetrazol-1-yl)phenyl]-2H-triazole-4-carboxamide
CID 112733239
N-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxamide
CID 47338086
N-(4-acetamido-3-chlorophenyl)-2H-triazole-4-carboxamide
CID 112729777

Frequently Asked Questions

What is the IUPAC name of 4-(2H-triazole-4-carbonylamino)benzoic acid?
The IUPAC name of 4-(2H-triazole-4-carbonylamino)benzoic acid (CID 62033868) is 4-(2H-triazole-4-carbonylamino)benzoic acid.
What is the SMILES notation for 4-(2H-triazole-4-carbonylamino)benzoic acid?
The canonical SMILES for 4-(2H-triazole-4-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)c2cn[nH]n2)cc1.
What is the InChIKey of 4-(2H-triazole-4-carbonylamino)benzoic acid?
The InChIKey is ZIYORJIEKNFQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c15-9(8-5-11-14-13-8)12-7-3-1-6(2-4-7)10(16)17/h1-5H,(H,12,15)(H,16,17)(H,11,13,14).
What are the key properties of 4-(2H-triazole-4-carbonylamino)benzoic acid?
4-(2H-triazole-4-carbonylamino)benzoic acid has a molecular weight of 232.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-triazole-4-carbonylamino)benzoic acid is sourced from PubChem (CID 62033868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).