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

C23H19N3O4S — CID 126648979

IUPAC4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
SMILESCOc1cccc(OC)c1-n1cc(-c2ccccc2Sc2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C23H19N3O4S/c1-29-19-7-5-8-20(30-2)22(19)26-14-18(24-25-26)17-6-3-4-9-21(17)31-16-12-10-15(11-13-16)23(27)28/h3-14H,1-2H3,(H,27,28)
InChIKeyJEUPBYRPSWODMX-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.80
Rot. Bonds7

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

4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid (PubChem CID 126648979) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
PubChem CID126648979
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
SMILESCOc1cccc(OC)c1-n1cc(-c2ccccc2Sc2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C23H19N3O4S/c1-29-19-7-5-8-20(30-2)22(19)26-14-18(24-25-26)17-6-3-4-9-21(17)31-16-12-10-15(11-13-16)23(27)28/h3-14H,1-2H3,(H,27,28)
InChIKeyJEUPBYRPSWODMX-UHFFFAOYSA-N
XLogP4.80
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate
CID 126648621
Methyl 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate
CID 129907935
4-[2-[1-(2-Methoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129908450
2-Hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate
CID 135356021
4-[2-[1-(2,5-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium
CID 135356095
4-[2-[1-(2,4-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium
CID 135356256
4-[2-[1-(2,3-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid
CID 126648625
Methyl 4-[2-[1-(2-fluoro-6-methoxy-phenyl)triazol-4-yl]phenyl]sulfanylbenzoate
CID 129907642
4-[2-[1-(2-Fluoro-6-methoxy-phenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129907643
4-[2-[1-(2,4-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129907676
4-[2-[1-(2,5-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129907679
4-[2-[1-(2,3-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129907695

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid (CID 126648979) is 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid is COc1cccc(OC)c1-n1cc(-c2ccccc2Sc2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid?
The InChIKey is JEUPBYRPSWODMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-29-19-7-5-8-20(30-2)22(19)26-14-18(24-25-26)17-6-3-4-9-21(17)31-16-12-10-15(11-13-16)23(27)28/h3-14H,1-2H3,(H,27,28).
What are the key properties of 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid?
4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid has a molecular weight of 433.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 126648979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).