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

C10H6N4O2S — CID 114351907

IUPAC3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nn3cnnc3s2)c1
InChIInChI=1S/C10H6N4O2S/c15-9(16)7-3-1-2-6(4-7)8-13-14-5-11-12-10(14)17-8/h1-5H,(H,15,16)
InChIKeyPBINQQMDUVXSHJ-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.55
Rot. Bonds2

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

3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid (PubChem CID 114351907) has the molecular formula C10H6N4O2S and a molecular weight of 246.25 g/mol. Its IUPAC name is 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid.

Molecular Properties

Compound Name3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
PubChem CID114351907
Molecular FormulaC10H6N4O2S
Molecular Weight246.25 g/mol
Exact Mass246.02
IUPAC Name3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nn3cnnc3s2)c1
InChIInChI=1S/C10H6N4O2S/c15-9(16)7-3-1-2-6(4-7)8-13-14-5-11-12-10(14)17-8/h1-5H,(H,15,16)
InChIKeyPBINQQMDUVXSHJ-UHFFFAOYSA-N
XLogP1.55
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde
CID 50850384
3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
CID 114352513
N,N-diethyl-2-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 50850363
N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953377
3,4-dimethyl-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3638789
2-(4-chlorophenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3910179
2,5-dichloro-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3440915
3-methoxy-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 5162115
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 54594926
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2989995

Frequently Asked Questions

What is the IUPAC name of 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid?
The IUPAC name of 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid (CID 114351907) is 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid.
What is the SMILES notation for 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid?
The canonical SMILES for 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid is O=C(O)c1cccc(-c2nn3cnnc3s2)c1.
What is the InChIKey of 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid?
The InChIKey is PBINQQMDUVXSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2S/c15-9(16)7-3-1-2-6(4-7)8-13-14-5-11-12-10(14)17-8/h1-5H,(H,15,16).
What are the key properties of 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid?
3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid has a molecular weight of 246.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid is sourced from PubChem (CID 114351907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).