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

C8H5F3N4O2S — CID 114352705

IUPAC2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C8H5F3N4O2S/c9-8(10,11)6-12-13-7-15(6)14-4(18-7)2-1-3(2)5(16)17/h2-3H,1H2,(H,16,17)
InChIKeySCSLGWAZRMXJDI-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.39
Rot. Bonds2

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

2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid (PubChem CID 114352705) has the molecular formula C8H5F3N4O2S and a molecular weight of 278.22 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid
PubChem CID114352705
Molecular FormulaC8H5F3N4O2S
Molecular Weight278.22 g/mol
Exact Mass278.01
IUPAC Name2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C8H5F3N4O2S/c9-8(10,11)6-12-13-7-15(6)14-4(18-7)2-1-3(2)5(16)17/h2-3H,1H2,(H,16,17)
InChIKeySCSLGWAZRMXJDI-UHFFFAOYSA-N
XLogP1.39
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid (CID 114352705) is 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid?
The InChIKey is SCSLGWAZRMXJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O2S/c9-8(10,11)6-12-13-7-15(6)14-4(18-7)2-1-3(2)5(16)17/h2-3H,1H2,(H,16,17).
What are the key properties of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid?
2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid has a molecular weight of 278.22 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114352705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).