3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C10H9F3N6S — CID 51043179

IUPAC3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)c(C)c1-c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C10H9F3N6S/c1-4-6(5(2)18(3)16-4)7-17-19-8(10(11,12)13)14-15-9(19)20-7/h1-3H3
InChIKeyUEPVIEJBZIKFHP-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.22
Rot. Bonds1

About 3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51043179) has the molecular formula C10H9F3N6S and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51043179
Molecular FormulaC10H9F3N6S
Molecular Weight302.29 g/mol
Exact Mass302.06
IUPAC Name3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)c(C)c1-c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C10H9F3N6S/c1-4-6(5(2)18(3)16-4)7-17-19-8(10(11,12)13)14-15-9(19)20-7/h1-3H3
InChIKeyUEPVIEJBZIKFHP-UHFFFAOYSA-N
XLogP2.22
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51043179) is 3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn(C)c(C)c1-c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UEPVIEJBZIKFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6S/c1-4-6(5(2)18(3)16-4)7-17-19-8(10(11,12)13)14-15-9(19)20-7/h1-3H3.
What are the key properties of 3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 302.29 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51043179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).