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

C12H10N4O3S — CID 82047774

IUPAC2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid
SMILESCOc1cccc(-c2nnc3sc(CC(=O)O)nn23)c1
InChIInChI=1S/C12H10N4O3S/c1-19-8-4-2-3-7(5-8)11-13-14-12-16(11)15-9(20-12)6-10(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyJHPFXBWSILFNKH-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.49
Rot. Bonds4

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

2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid (PubChem CID 82047774) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid
PubChem CID82047774
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid
SMILESCOc1cccc(-c2nnc3sc(CC(=O)O)nn23)c1
InChIInChI=1S/C12H10N4O3S/c1-19-8-4-2-3-7(5-8)11-13-14-12-16(11)15-9(20-12)6-10(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyJHPFXBWSILFNKH-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid?
The IUPAC name of 2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid (CID 82047774) is 2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid?
The canonical SMILES for 2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid is COc1cccc(-c2nnc3sc(CC(=O)O)nn23)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid?
The InChIKey is JHPFXBWSILFNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c1-19-8-4-2-3-7(5-8)11-13-14-12-16(11)15-9(20-12)6-10(17)18/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid?
2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid has a molecular weight of 290.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid is sourced from PubChem (CID 82047774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).