4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid

C16H13N3O3 — CID 58156965

IUPAC4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid
SMILESCOc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C16H13N3O3/c1-22-14-8-4-11(5-9-14)15-10-19(18-17-15)13-6-2-12(3-7-13)16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyMENXHEAQSBJFKW-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.64
Rot. Bonds4

About 4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid

4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid (PubChem CID 58156965) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid
PubChem CID58156965
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid
SMILESCOc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C16H13N3O3/c1-22-14-8-4-11(5-9-14)15-10-19(18-17-15)13-6-2-12(3-7-13)16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyMENXHEAQSBJFKW-UHFFFAOYSA-N
XLogP2.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
3-[1-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834055
3-[1-[4-(3-Methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834056
3-[1-[4-(3,5-Dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834062
3-[1-[4-(2,3-Dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834102
3-[4-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834106
4-(5-phenyltriazol-1-yl)benzoic Acid
CID 7996463
2-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
CID 3646870
methyl 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 740223
[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793586
3-(1-(3-methoxyphenyl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890308
3-(1-(4-methoxyphenyl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890309

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid (CID 58156965) is 4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid is COc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid?
The InChIKey is MENXHEAQSBJFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-22-14-8-4-11(5-9-14)15-10-19(18-17-15)13-6-2-12(3-7-13)16(20)21/h2-10H,1H3,(H,20,21).
What are the key properties of 4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid?
4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 58156965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).