3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid

C16H11N3O4 — CID 166434559

IUPAC3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)nn2)cc1
InChIInChI=1S/C16H11N3O4/c20-15(21)10-4-6-13(7-5-10)19-9-14(17-18-19)11-2-1-3-12(8-11)16(22)23/h1-9H,(H,20,21)(H,22,23)
InChIKeySRENYKTWILASKK-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.33
Rot. Bonds4

About 3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid

3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid (PubChem CID 166434559) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
PubChem CID166434559
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)nn2)cc1
InChIInChI=1S/C16H11N3O4/c20-15(21)10-4-6-13(7-5-10)19-9-14(17-18-19)11-2-1-3-12(8-11)16(22)23/h1-9H,(H,20,21)(H,22,23)
InChIKeySRENYKTWILASKK-UHFFFAOYSA-N
XLogP2.33
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 138741012
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid
CID 156834079
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
CID 44621523
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid
CID 102346058
4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid
CID 165043744
4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid
CID 66616177
3-[1-(4-hydroxyphenyl)triazol-4-yl]phenol
CID 44585930
2-[1-(3-methylphenyl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191456

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid (CID 166434559) is 3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid is O=C(O)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)nn2)cc1.
What is the InChIKey of 3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid?
The InChIKey is SRENYKTWILASKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-15(21)10-4-6-13(7-5-10)19-9-14(17-18-19)11-2-1-3-12(8-11)16(22)23/h1-9H,(H,20,21)(H,22,23).
What are the key properties of 3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid?
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid has a molecular weight of 309.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 166434559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).