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

C23H19N3O6S — CID 126648625

IUPAC4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid
SMILESCOc1cccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)O)cc3)nn2)c1OC
InChIInChI=1S/C23H19N3O6S/c1-31-20-8-5-7-19(22(20)32-2)26-14-18(24-25-26)17-6-3-4-9-21(17)33(29,30)16-12-10-15(11-13-16)23(27)28/h3-14H,1-2H3,(H,27,28)
InChIKeyQTHYHYHZUPXOLE-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.48
Rot. Bonds7

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

4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid (PubChem CID 126648625) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is 4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid
PubChem CID126648625
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid
SMILESCOc1cccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)O)cc3)nn2)c1OC
InChIInChI=1S/C23H19N3O6S/c1-31-20-8-5-7-19(22(20)32-2)26-14-18(24-25-26)17-6-3-4-9-21(17)33(29,30)16-12-10-15(11-13-16)23(27)28/h3-14H,1-2H3,(H,27,28)
InChIKeyQTHYHYHZUPXOLE-UHFFFAOYSA-N
XLogP3.48
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid?
The IUPAC name of 4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid (CID 126648625) is 4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid?
The canonical SMILES for 4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid is COc1cccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)O)cc3)nn2)c1OC.
What is the InChIKey of 4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid?
The InChIKey is QTHYHYHZUPXOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-31-20-8-5-7-19(22(20)32-2)26-14-18(24-25-26)17-6-3-4-9-21(17)33(29,30)16-12-10-15(11-13-16)23(27)28/h3-14H,1-2H3,(H,27,28).
What are the key properties of 4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid?
4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid has a molecular weight of 465.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2,3-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 126648625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).