3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid

C15H11N5O3 — CID 5306824

IUPAC3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccnc(-n3cnnc3)c2)c1
InChIInChI=1S/C15H11N5O3/c21-14(19-12-3-1-2-11(6-12)15(22)23)10-4-5-16-13(7-10)20-8-17-18-9-20/h1-9H,(H,19,21)(H,22,23)
InChIKeyNIRZNOKJTAUQFJ-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.61
Rot. Bonds4

About 3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid

3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid (PubChem CID 5306824) has the molecular formula C15H11N5O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid
PubChem CID5306824
Molecular FormulaC15H11N5O3
Molecular Weight309.29 g/mol
Exact Mass309.09
IUPAC Name3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccnc(-n3cnnc3)c2)c1
InChIInChI=1S/C15H11N5O3/c21-14(19-12-3-1-2-11(6-12)15(22)23)10-4-5-16-13(7-10)20-8-17-18-9-20/h1-9H,(H,19,21)(H,22,23)
InChIKeyNIRZNOKJTAUQFJ-UHFFFAOYSA-N
XLogP1.61
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
CID 39890507
N-(4-methylphenyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
CID 39890492
ethane;N-(4-methylphenyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide;molecular hydrogen
CID 166481214
N-(4-iodo-2-methylphenyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
CID 6497099
N-phenyl-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
CID 16764606
4-[[2-[4-[(4-carboxyphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]benzoic acid
CID 102503336
2-N-(3-acetylphenyl)-4-N-phenylpyridine-2,4-dicarboxamide
CID 109090859
3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 103510399
3-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
CID 110467287
N-(3-bromophenyl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168993
3-[(2,6-dichloropyridine-4-carbonyl)amino]benzoic acid
CID 60657143
3-[(6-methylpyridine-3-carbonyl)amino]benzoic acid
CID 16793648

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid (CID 5306824) is 3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccnc(-n3cnnc3)c2)c1.
What is the InChIKey of 3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid?
The InChIKey is NIRZNOKJTAUQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3/c21-14(19-12-3-1-2-11(6-12)15(22)23)10-4-5-16-13(7-10)20-8-17-18-9-20/h1-9H,(H,19,21)(H,22,23).
What are the key properties of 3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid?
3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid has a molecular weight of 309.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 5306824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).