4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid

C24H16N6O5 — CID 138741012

IUPAC4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C(=O)O)c(O)c5)nn4)c3)nn2)cc1
InChIInChI=1S/C24H16N6O5/c31-22-11-18(8-9-19(22)24(34)35)30-13-21(26-28-30)16-3-1-2-15(10-16)20-12-29(27-25-20)17-6-4-14(5-7-17)23(32)33/h1-13,31H,(H,32,33)(H,34,35)
InChIKeyFHBNNCPXIUINRN-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.28
Rot. Bonds6

About 4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid

4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 138741012) has the molecular formula C24H16N6O5 and a molecular weight of 468.43 g/mol. Its IUPAC name is 4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
PubChem CID138741012
Molecular FormulaC24H16N6O5
Molecular Weight468.43 g/mol
Exact Mass468.12
IUPAC Name4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C(=O)O)c(O)c5)nn4)c3)nn2)cc1
InChIInChI=1S/C24H16N6O5/c31-22-11-18(8-9-19(22)24(34)35)30-13-21(26-28-30)16-3-1-2-15(10-16)20-12-29(27-25-20)17-6-4-14(5-7-17)23(32)33/h1-13,31H,(H,32,33)(H,34,35)
InChIKeyFHBNNCPXIUINRN-UHFFFAOYSA-N
XLogP3.28
TPSA156.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 155436744
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 139314616
4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 160645761
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
3-[1-(4-hydroxyphenyl)triazol-4-yl]phenol
CID 44585930
2-hydroxy-4-(tetrazol-1-yl)benzoic acid
CID 855909
4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 177154868
5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid
CID 102346058

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 138741012) is 4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C(=O)O)c(O)c5)nn4)c3)nn2)cc1.
What is the InChIKey of 4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is FHBNNCPXIUINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O5/c31-22-11-18(8-9-19(22)24(34)35)30-13-21(26-28-30)16-3-1-2-15(10-16)20-12-29(27-25-20)17-6-4-14(5-7-17)23(32)33/h1-13,31H,(H,32,33)(H,34,35).
What are the key properties of 4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid?
4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 468.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 138741012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).