3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid

C9H10F3N3O3S — CID 107304381

IUPAC3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H10F3N3O3S/c1-8(6(16)17)3-18-2-4(8)13-7-14-5(15-19-7)9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyWCVXTHAESPTSLN-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.46
Rot. Bonds3

About 3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid

3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid (PubChem CID 107304381) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid
PubChem CID107304381
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H10F3N3O3S/c1-8(6(16)17)3-18-2-4(8)13-7-14-5(15-19-7)9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyWCVXTHAESPTSLN-UHFFFAOYSA-N
XLogP1.46
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid (CID 107304381) is 3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid?
The InChIKey is WCVXTHAESPTSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c1-8(6(16)17)3-18-2-4(8)13-7-14-5(15-19-7)9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid?
3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107304381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).