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

C11H8N4O3S — CID 91678950

IUPAC2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C11H8N4O3S/c16-9(17)5-18-8-3-1-7(2-4-8)10-14-15-6-12-13-11(15)19-10/h1-4,6H,5H2,(H,16,17)
InChIKeyVQWZSUWTXDAWSN-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.32
Rot. Bonds4

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

2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid (PubChem CID 91678950) has the molecular formula C11H8N4O3S and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid
PubChem CID91678950
Molecular FormulaC11H8N4O3S
Molecular Weight276.28 g/mol
Exact Mass276.03
IUPAC Name2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C11H8N4O3S/c16-9(17)5-18-8-3-1-7(2-4-8)10-14-15-6-12-13-11(15)19-10/h1-4,6H,5H2,(H,16,17)
InChIKeyVQWZSUWTXDAWSN-UHFFFAOYSA-N
XLogP1.32
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid (CID 91678950) is 2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid is O=C(O)COc1ccc(-c2nn3cnnc3s2)cc1.
What is the InChIKey of 2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid?
The InChIKey is VQWZSUWTXDAWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3S/c16-9(17)5-18-8-3-1-7(2-4-8)10-14-15-6-12-13-11(15)19-10/h1-4,6H,5H2,(H,16,17).
What are the key properties of 2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid?
2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid has a molecular weight of 276.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenoxy]acetic acid is sourced from PubChem (CID 91678950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).