3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid

C23H19N3O4 — CID 156834093

IUPAC3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
SMILESCOc1cccc(OC)c1-c1ccc(-c2cn(-c3cccc(C(=O)O)c3)nn2)cc1
InChIInChI=1S/C23H19N3O4/c1-29-20-7-4-8-21(30-2)22(20)16-11-9-15(10-12-16)19-14-26(25-24-19)18-6-3-5-17(13-18)23(27)28/h3-14H,1-2H3,(H,27,28)
InChIKeyCHISPQKQLLVIOQ-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.32
Rot. Bonds6

About 3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid

3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 156834093) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID156834093
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
SMILESCOc1cccc(OC)c1-c1ccc(-c2cn(-c3cccc(C(=O)O)c3)nn2)cc1
InChIInChI=1S/C23H19N3O4/c1-29-20-7-4-8-21(30-2)22(20)16-11-9-15(10-12-16)19-14-26(25-24-19)18-6-3-5-17(13-18)23(27)28/h3-14H,1-2H3,(H,27,28)
InChIKeyCHISPQKQLLVIOQ-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid (CID 156834093) is 3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid is COc1cccc(OC)c1-c1ccc(-c2cn(-c3cccc(C(=O)O)c3)nn2)cc1.
What is the InChIKey of 3-[4-[4-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is CHISPQKQLLVIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-29-20-7-4-8-21(30-2)22(20)16-11-9-15(10-12-16)19-14-26(25-24-19)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-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-[4-(2,6-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-(2,6-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 156834093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).