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

C10H12N4O3S — CID 114352633

IUPAC3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid
SMILESO=C(O)CCc1nn2c(C3CCOC3)nnc2s1
InChIInChI=1S/C10H12N4O3S/c15-8(16)2-1-7-13-14-9(6-3-4-17-5-6)11-12-10(14)18-7/h6H,1-5H2,(H,15,16)
InChIKeyBNKDLGWKCVHMKO-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.71
Rot. Bonds4

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

3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid (PubChem CID 114352633) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid
PubChem CID114352633
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid
SMILESO=C(O)CCc1nn2c(C3CCOC3)nnc2s1
InChIInChI=1S/C10H12N4O3S/c15-8(16)2-1-7-13-14-9(6-3-4-17-5-6)11-12-10(14)18-7/h6H,1-5H2,(H,15,16)
InChIKeyBNKDLGWKCVHMKO-UHFFFAOYSA-N
XLogP0.71
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid?
The IUPAC name of 3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid (CID 114352633) is 3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid?
The canonical SMILES for 3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid is O=C(O)CCc1nn2c(C3CCOC3)nnc2s1.
What is the InChIKey of 3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid?
The InChIKey is BNKDLGWKCVHMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c15-8(16)2-1-7-13-14-9(6-3-4-17-5-6)11-12-10(14)18-7/h6H,1-5H2,(H,15,16).
What are the key properties of 3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid?
3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid has a molecular weight of 268.30 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid is sourced from PubChem (CID 114352633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).