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

C10H9F3N4O2S — CID 114352716

IUPAC2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C10H9F3N4O2S/c1-9(2)3(4(9)6(18)19)5-16-17-7(10(11,12)13)14-15-8(17)20-5/h3-4H,1-2H3,(H,18,19)
InChIKeyPPKLWOHJDZBNSP-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.03
Rot. Bonds2

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

2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid (PubChem CID 114352716) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid
PubChem CID114352716
Molecular FormulaC10H9F3N4O2S
Molecular Weight306.27 g/mol
Exact Mass306.04
IUPAC Name2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C10H9F3N4O2S/c1-9(2)3(4(9)6(18)19)5-16-17-7(10(11,12)13)14-15-8(17)20-5/h3-4H,1-2H3,(H,18,19)
InChIKeyPPKLWOHJDZBNSP-UHFFFAOYSA-N
XLogP2.03
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid (CID 114352716) is 2,2-dimethyl-3-[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 2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid?
The InChIKey is PPKLWOHJDZBNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c1-9(2)3(4(9)6(18)19)5-16-17-7(10(11,12)13)14-15-8(17)20-5/h3-4H,1-2H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114352716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).