5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid

C18H11N3O8 — CID 102346058

IUPAC5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cn(-c3cc(C(=O)O)cc(C(=O)O)c3)nn2)c1
InChIInChI=1S/C18H11N3O8/c22-15(23)9-1-8(2-10(3-9)16(24)25)14-7-21(20-19-14)13-5-11(17(26)27)4-12(6-13)18(28)29/h1-7H,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyZKAFQBJOQQWNOB-UHFFFAOYSA-N
MW397.30 g/mol
LogP1.73
Rot. Bonds6

About 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid

5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid (PubChem CID 102346058) has the molecular formula C18H11N3O8 and a molecular weight of 397.30 g/mol. Its IUPAC name is 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid
PubChem CID102346058
Molecular FormulaC18H11N3O8
Molecular Weight397.30 g/mol
Exact Mass397.05
IUPAC Name5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cn(-c3cc(C(=O)O)cc(C(=O)O)c3)nn2)c1
InChIInChI=1S/C18H11N3O8/c22-15(23)9-1-8(2-10(3-9)16(24)25)14-7-21(20-19-14)13-5-11(17(26)27)4-12(6-13)18(28)29/h1-7H,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyZKAFQBJOQQWNOB-UHFFFAOYSA-N
XLogP1.73
TPSA179.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 82195503
3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 134611896
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 155436742
3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
CID 44621523
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 138741012
4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid
CID 89482650
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 175948854

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid (CID 102346058) is 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2cn(-c3cc(C(=O)O)cc(C(=O)O)c3)nn2)c1.
What is the InChIKey of 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZKAFQBJOQQWNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O8/c22-15(23)9-1-8(2-10(3-9)16(24)25)14-7-21(20-19-14)13-5-11(17(26)27)4-12(6-13)18(28)29/h1-7H,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid?
5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 397.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 102346058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).