3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid

C23H19N3O4 — CID 156834078

IUPAC3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
SMILESCOc1cccc(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1OC
InChIInChI=1S/C23H19N3O4/c1-29-21-8-4-7-19(22(21)30-2)15-9-11-16(12-10-15)20-14-26(25-24-20)18-6-3-5-17(13-18)23(27)28/h3-14H,1-2H3,(H,27,28)
InChIKeyQPWUHCMOWIKXGH-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.32
Rot. Bonds6

About 3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid

3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 156834078) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID156834078
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
SMILESCOc1cccc(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1OC
InChIInChI=1S/C23H19N3O4/c1-29-21-8-4-7-19(22(21)30-2)15-9-11-16(12-10-15)20-14-26(25-24-20)18-6-3-5-17(13-18)23(27)28/h3-14H,1-2H3,(H,27,28)
InChIKeyQPWUHCMOWIKXGH-UHFFFAOYSA-N
XLogP4.32
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
CID 44621523
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
1-(3-methoxy-4-phenylphenyl)-4-phenyltriazole
CID 175322203
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
4-[1-(3-methoxyphenyl)triazol-4-yl]phenol
CID 156521583
4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid
CID 89482650
2-[1-(3-methylphenyl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191456
4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid
CID 126648625
5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid
CID 102346058
5-[1-(3-hydroxy-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol
CID 11659636

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid (CID 156834078) is 3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid is COc1cccc(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1OC.
What is the InChIKey of 3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is QPWUHCMOWIKXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-29-21-8-4-7-19(22(21)30-2)15-9-11-16(12-10-15)20-14-26(25-24-20)18-6-3-5-17(13-18)23(27)28/h3-14H,1-2H3,(H,27,28).
What are the key properties of 3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 401.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 156834078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).