4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid

C12H10N4O3S — CID 114352655

IUPAC4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid
SMILESCOCc1nnc2sc(-c3ccc(C(=O)O)cc3)nn12
InChIInChI=1S/C12H10N4O3S/c1-19-6-9-13-14-12-16(9)15-10(20-12)7-2-4-8(5-3-7)11(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyXUEVBWSELJGDML-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.70
Rot. Bonds4

About 4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid

4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid (PubChem CID 114352655) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid
PubChem CID114352655
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid
SMILESCOCc1nnc2sc(-c3ccc(C(=O)O)cc3)nn12
InChIInChI=1S/C12H10N4O3S/c1-19-6-9-13-14-12-16(9)15-10(20-12)7-2-4-8(5-3-7)11(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyXUEVBWSELJGDML-UHFFFAOYSA-N
XLogP1.70
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
CID 136885686
6-(4-methylphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937893
3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
CID 114352513
3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304885
3-ethyl-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991736
4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136885942
3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136789824
3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114355187
6-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304612
6-(4-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 931850
2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide
CID 50850392
6-(3,4-dimethoxyphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663147

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The IUPAC name of 4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid (CID 114352655) is 4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid.
What is the SMILES notation for 4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The canonical SMILES for 4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid is COCc1nnc2sc(-c3ccc(C(=O)O)cc3)nn12.
What is the InChIKey of 4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The InChIKey is XUEVBWSELJGDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c1-19-6-9-13-14-12-16(9)15-10(20-12)7-2-4-8(5-3-7)11(17)18/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid?
4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid has a molecular weight of 290.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid is sourced from PubChem (CID 114352655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).