3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid

C16H12N4O3 — CID 71942422

IUPAC3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nn2)c1
InChIInChI=1S/C16H12N4O3/c21-15(17-12-6-4-5-11(9-12)16(22)23)14-10-20(19-18-14)13-7-2-1-3-8-13/h1-10H,(H,17,21)(H,22,23)
InChIKeyZIGMJYVKPVBOFE-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.22
Rot. Bonds4

About 3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid

3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid (PubChem CID 71942422) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
PubChem CID71942422
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nn2)c1
InChIInChI=1S/C16H12N4O3/c21-15(17-12-6-4-5-11(9-12)16(22)23)14-10-20(19-18-14)13-7-2-1-3-8-13/h1-10H,(H,17,21)(H,22,23)
InChIKeyZIGMJYVKPVBOFE-UHFFFAOYSA-N
XLogP2.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 146121578
N-[3-(furan-2-carbonylamino)phenyl]-1-phenyltriazole-4-carboxamide
CID 46576505
N-(4-bromophenyl)-1-phenyltriazole-4-carboxamide
CID 39087725
1-phenyl-N-(1H-pyrazol-4-yl)triazole-4-carboxamide
CID 43429821
1-(4-chlorophenyl)-N-(3-pyrazol-1-ylphenyl)triazole-4-carboxamide
CID 47045295
1-phenyl-N-(2,4,5-trichlorophenyl)triazole-4-carboxamide
CID 99586321
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886994
1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide
CID 71880566
N-(4-butylphenyl)-1-phenyltriazole-4-carboxamide
CID 46686096
N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
N'-(1-phenyltriazole-4-carbonyl)pyridine-2-carbohydrazide
CID 46407148
1-benzyl-N-[3-(tetrazol-1-yl)phenyl]triazole-4-carboxamide
CID 24627598

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid (CID 71942422) is 3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nn2)c1.
What is the InChIKey of 3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid?
The InChIKey is ZIGMJYVKPVBOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-15(17-12-6-4-5-11(9-12)16(22)23)14-10-20(19-18-14)13-7-2-1-3-8-13/h1-10H,(H,17,21)(H,22,23).
What are the key properties of 3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid?
3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid has a molecular weight of 308.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 71942422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).