6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H8BrF3N6OS — CID 56762861

IUPAC6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)Oc1ccccc1Cc1nnc2sc(-c3[nH]ncc3Br)nn12
InChIInChI=1S/C14H8BrF3N6OS/c15-8-6-19-21-11(8)12-23-24-10(20-22-13(24)26-12)5-7-3-1-2-4-9(7)25-14(16,17)18/h1-4,6H,5H2,(H,19,21)
InChIKeyFHQPTYMXCKIMGB-UHFFFAOYSA-N
MW445.22 g/mol
LogP3.83
Rot. Bonds4

About 6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56762861) has the molecular formula C14H8BrF3N6OS and a molecular weight of 445.22 g/mol. Its IUPAC name is 6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56762861
Molecular FormulaC14H8BrF3N6OS
Molecular Weight445.22 g/mol
Exact Mass443.96
IUPAC Name6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)Oc1ccccc1Cc1nnc2sc(-c3[nH]ncc3Br)nn12
InChIInChI=1S/C14H8BrF3N6OS/c15-8-6-19-21-11(8)12-23-24-10(20-22-13(24)26-12)5-7-3-1-2-4-9(7)25-14(16,17)18/h1-4,6H,5H2,(H,19,21)
InChIKeyFHQPTYMXCKIMGB-UHFFFAOYSA-N
XLogP3.83
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56762861) is 6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is FC(F)(F)Oc1ccccc1Cc1nnc2sc(-c3[nH]ncc3Br)nn12.
What is the InChIKey of 6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FHQPTYMXCKIMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N6OS/c15-8-6-19-21-11(8)12-23-24-10(20-22-13(24)26-12)5-7-3-1-2-4-9(7)25-14(16,17)18/h1-4,6H,5H2,(H,19,21).
What are the key properties of 6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 445.22 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-1H-pyrazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56762861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).