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

C23H19N3O4 — CID 156834068

IUPAC3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
SMILESCOc1ccc(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)cc1OC
InChIInChI=1S/C23H19N3O4/c1-29-21-11-8-16(13-22(21)30-2)15-6-9-19(10-7-15)26-14-20(24-25-26)17-4-3-5-18(12-17)23(27)28/h3-14H,1-2H3,(H,27,28)
InChIKeyVDXBSBVPXAPPDM-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.32
Rot. Bonds6

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

3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid (PubChem CID 156834068) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
PubChem CID156834068
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
SMILESCOc1ccc(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)cc1OC
InChIInChI=1S/C23H19N3O4/c1-29-21-11-8-16(13-22(21)30-2)15-6-9-19(10-7-15)26-14-20(24-25-26)17-4-3-5-18(12-17)23(27)28/h3-14H,1-2H3,(H,27,28)
InChIKeyVDXBSBVPXAPPDM-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-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid
CID 156834079
3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834078
4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11667722
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
5-[1-(3-hydroxy-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol
CID 11659636
3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
CID 44621523
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637
4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid
CID 165043744
1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole
CID 165488717

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid (CID 156834068) is 3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid is COc1ccc(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)cc1OC.
What is the InChIKey of 3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid?
The InChIKey is VDXBSBVPXAPPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-29-21-11-8-16(13-22(21)30-2)15-6-9-19(10-7-15)26-14-20(24-25-26)17-4-3-5-18(12-17)23(27)28/h3-14H,1-2H3,(H,27,28).
What are the key properties of 3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid?
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-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-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 156834068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).