1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid

C17H13N3O5 — CID 56768728

IUPAC1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H13N3O5/c1-25-13-7-3-4-10(9-13)15-14(17(23)24)18-19-20(15)12-6-2-5-11(8-12)16(21)22/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyZFCGKBAWLMNARG-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.34
Rot. Bonds5

About 1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid

1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 56768728) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID56768728
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H13N3O5/c1-25-13-7-3-4-10(9-13)15-14(17(23)24)18-19-20(15)12-6-2-5-11(8-12)16(21)22/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyZFCGKBAWLMNARG-UHFFFAOYSA-N
XLogP2.34
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 94940637
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
1-(3-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 29077186
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid
CID 53193015
5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
CID 56768929

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid (CID 56768728) is 1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid is COc1cccc(-c2c(C(=O)O)nnn2-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is ZFCGKBAWLMNARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-25-13-7-3-4-10(9-13)15-14(17(23)24)18-19-20(15)12-6-2-5-11(8-12)16(21)22/h2-9H,1H3,(H,21,22)(H,23,24).
What are the key properties of 1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56768728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).