5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid

C9H9F3N4O2S — CID 114352721

IUPAC5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid
SMILESO=C(O)CCCCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H9F3N4O2S/c10-9(11,12)7-13-14-8-16(7)15-5(19-8)3-1-2-4-6(17)18/h1-4H2,(H,17,18)
InChIKeyZVOPWSYTZYSUCV-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.00
Rot. Bonds5

About 5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid

5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid (PubChem CID 114352721) has the molecular formula C9H9F3N4O2S and a molecular weight of 294.26 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid
PubChem CID114352721
Molecular FormulaC9H9F3N4O2S
Molecular Weight294.26 g/mol
Exact Mass294.04
IUPAC Name5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid
SMILESO=C(O)CCCCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H9F3N4O2S/c10-9(11,12)7-13-14-8-16(7)15-5(19-8)3-1-2-4-6(17)18/h1-4H2,(H,17,18)
InChIKeyZVOPWSYTZYSUCV-UHFFFAOYSA-N
XLogP2.00
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid?
The IUPAC name of 5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid (CID 114352721) is 5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid?
The canonical SMILES for 5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid is O=C(O)CCCCc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid?
The InChIKey is ZVOPWSYTZYSUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2S/c10-9(11,12)7-13-14-8-16(7)15-5(19-8)3-1-2-4-6(17)18/h1-4H2,(H,17,18).
What are the key properties of 5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid?
5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid has a molecular weight of 294.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid is sourced from PubChem (CID 114352721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).