6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C10H13F3N6S — CID 114352844

IUPAC6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(c1nn2c(C(F)(F)F)nnc2s1)N1CCNCC1
InChIInChI=1S/C10H13F3N6S/c1-6(18-4-2-14-3-5-18)7-17-19-8(10(11,12)13)15-16-9(19)20-7/h6,14H,2-5H2,1H3
InChIKeyGLYWHIPZPWNSHR-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.17
Rot. Bonds2

About 6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114352844) has the molecular formula C10H13F3N6S and a molecular weight of 306.32 g/mol. Its IUPAC name is 6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114352844
Molecular FormulaC10H13F3N6S
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(c1nn2c(C(F)(F)F)nnc2s1)N1CCNCC1
InChIInChI=1S/C10H13F3N6S/c1-6(18-4-2-14-3-5-18)7-17-19-8(10(11,12)13)15-16-9(19)20-7/h6,14H,2-5H2,1H3
InChIKeyGLYWHIPZPWNSHR-UHFFFAOYSA-N
XLogP1.17
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114352844) is 6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(c1nn2c(C(F)(F)F)nnc2s1)N1CCNCC1.
What is the InChIKey of 6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GLYWHIPZPWNSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6S/c1-6(18-4-2-14-3-5-18)7-17-19-8(10(11,12)13)15-16-9(19)20-7/h6,14H,2-5H2,1H3.
What are the key properties of 6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 306.32 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-piperazin-1-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114352844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).