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

C12H10N4O2S — CID 114352513

IUPAC3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
SMILESCCc1nnc2sc(-c3cccc(C(=O)O)c3)nn12
InChIInChI=1S/C12H10N4O2S/c1-2-9-13-14-12-16(9)15-10(19-12)7-4-3-5-8(6-7)11(17)18/h3-6H,2H2,1H3,(H,17,18)
InChIKeyJSKQIBKTHZGMOV-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.11
Rot. Bonds3

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

3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid (PubChem CID 114352513) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
PubChem CID114352513
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
SMILESCCc1nnc2sc(-c3cccc(C(=O)O)c3)nn12
InChIInChI=1S/C12H10N4O2S/c1-2-9-13-14-12-16(9)15-10(19-12)7-4-3-5-8(6-7)11(17)18/h3-6H,2H2,1H3,(H,17,18)
InChIKeyJSKQIBKTHZGMOV-UHFFFAOYSA-N
XLogP2.11
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]benzamide
CID 5025406
6-(3,4-dichlorophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840527
N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219502
N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylbenzamide
CID 17335099
3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
CID 114351907
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17334307
6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17196034
2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991481
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
3-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176825
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-3-iodobenzamide
CID 17314245
4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid
CID 114352655

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid?
The IUPAC name of 3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid (CID 114352513) is 3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid.
What is the SMILES notation for 3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid?
The canonical SMILES for 3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid is CCc1nnc2sc(-c3cccc(C(=O)O)c3)nn12.
What is the InChIKey of 3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid?
The InChIKey is JSKQIBKTHZGMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-2-9-13-14-12-16(9)15-10(19-12)7-4-3-5-8(6-7)11(17)18/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of 3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid?
3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid has a molecular weight of 274.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid is sourced from PubChem (CID 114352513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).