4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid

C15H12N4O3 — CID 162660613

IUPAC4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid
SMILESCOc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cn1
InChIInChI=1S/C15H12N4O3/c1-22-14-7-6-12(8-16-14)19-9-13(17-18-19)10-2-4-11(5-3-10)15(20)21/h2-9H,1H3,(H,20,21)
InChIKeyOWEIYBNDFSHZED-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.04
Rot. Bonds4

About 4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid

4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid (PubChem CID 162660613) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid
PubChem CID162660613
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid
SMILESCOc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cn1
InChIInChI=1S/C15H12N4O3/c1-22-14-7-6-12(8-16-14)19-9-13(17-18-19)10-2-4-11(5-3-10)15(20)21/h2-9H,1H3,(H,20,21)
InChIKeyOWEIYBNDFSHZED-UHFFFAOYSA-N
XLogP2.04
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[4-(3-Methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834056
3-[4-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834106
isopropyl 4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484871
3-[4-[4-(2,5-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834086
4-(4-(4-Methoxyphenyl)-1h-1,2,3-triazol-1-yl)benzoic acid
CID 58156965
US10752596, Example 23
CID 138532230
US10752596, Example 11
CID 138532232
US10752596, Example 14
CID 138532234
US10752596, Example 21
CID 138532237
US10752596, Example 90
CID 138532288
US10752596, Example 3
CID 138532295
US10752596, Example 5
CID 138532300

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid (CID 162660613) is 4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid is COc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cn1.
What is the InChIKey of 4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid?
The InChIKey is OWEIYBNDFSHZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-22-14-7-6-12(8-16-14)19-9-13(17-18-19)10-2-4-11(5-3-10)15(20)21/h2-9H,1H3,(H,20,21).
What are the key properties of 4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid?
4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-methoxy-3-pyridinyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 162660613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).