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

C9H6BrF3N6S — CID 19615955

IUPAC6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)c(-c2nn3c(C(F)(F)F)nnc3s2)c1Br
InChIInChI=1S/C9H6BrF3N6S/c1-3-4(10)5(18(2)16-3)6-17-19-7(9(11,12)13)14-15-8(19)20-6/h1-2H3
InChIKeySQZKJXFQKDSKOA-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.68
Rot. Bonds1

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

6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19615955) has the molecular formula C9H6BrF3N6S and a molecular weight of 367.15 g/mol. Its IUPAC name is 6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19615955
Molecular FormulaC9H6BrF3N6S
Molecular Weight367.15 g/mol
Exact Mass365.95
IUPAC Name6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)c(-c2nn3c(C(F)(F)F)nnc3s2)c1Br
InChIInChI=1S/C9H6BrF3N6S/c1-3-4(10)5(18(2)16-3)6-17-19-7(9(11,12)13)14-15-8(19)20-6/h1-2H3
InChIKeySQZKJXFQKDSKOA-UHFFFAOYSA-N
XLogP2.68
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19615955) is 6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn(C)c(-c2nn3c(C(F)(F)F)nnc3s2)c1Br.
What is the InChIKey of 6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SQZKJXFQKDSKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N6S/c1-3-4(10)5(18(2)16-3)6-17-19-7(9(11,12)13)14-15-8(19)20-6/h1-2H3.
What are the key properties of 6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 367.15 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19615955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).