6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H6ClF3N6S — CID 51054156

IUPAC6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)c1nnc2sc(-c3cc(-n4cccn4)ccc3Cl)nn12
InChIInChI=1S/C13H6ClF3N6S/c14-9-3-2-7(22-5-1-4-18-22)6-8(9)10-21-23-11(13(15,16)17)19-20-12(23)24-10/h1-6H
InChIKeyQHNQNBAFBKJVPL-UHFFFAOYSA-N
MW370.75 g/mol
LogP3.71
Rot. Bonds2

About 6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51054156) has the molecular formula C13H6ClF3N6S and a molecular weight of 370.75 g/mol. Its IUPAC name is 6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51054156
Molecular FormulaC13H6ClF3N6S
Molecular Weight370.75 g/mol
Exact Mass370.00
IUPAC Name6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)c1nnc2sc(-c3cc(-n4cccn4)ccc3Cl)nn12
InChIInChI=1S/C13H6ClF3N6S/c14-9-3-2-7(22-5-1-4-18-22)6-8(9)10-21-23-11(13(15,16)17)19-20-12(23)24-10/h1-6H
InChIKeyQHNQNBAFBKJVPL-UHFFFAOYSA-N
XLogP3.71
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.75
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51054156) is 6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is FC(F)(F)c1nnc2sc(-c3cc(-n4cccn4)ccc3Cl)nn12.
What is the InChIKey of 6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QHNQNBAFBKJVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N6S/c14-9-3-2-7(22-5-1-4-18-22)6-8(9)10-21-23-11(13(15,16)17)19-20-12(23)24-10/h1-6H.
What are the key properties of 6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 370.75 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51054156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).