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

C14H9F3N6S — CID 985779

IUPAC6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nn3c(C(F)(F)F)nnc3s2)cnn1-c1ccccc1
InChIInChI=1S/C14H9F3N6S/c1-8-10(7-18-22(8)9-5-3-2-4-6-9)11-21-23-12(14(15,16)17)19-20-13(23)24-11/h2-7H,1H3
InChIKeyDYFYWXNOTWZTSR-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.37
Rot. Bonds2

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

6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985779) has the molecular formula C14H9F3N6S and a molecular weight of 350.33 g/mol. Its IUPAC name is 6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID985779
Molecular FormulaC14H9F3N6S
Molecular Weight350.33 g/mol
Exact Mass350.06
IUPAC Name6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nn3c(C(F)(F)F)nnc3s2)cnn1-c1ccccc1
InChIInChI=1S/C14H9F3N6S/c1-8-10(7-18-22(8)9-5-3-2-4-6-9)11-21-23-12(14(15,16)17)19-20-13(23)24-11/h2-7H,1H3
InChIKeyDYFYWXNOTWZTSR-UHFFFAOYSA-N
XLogP3.37
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985774
2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048281
5-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136991416
6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51052834
6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 19616122
3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
CID 136991425
6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51054156
6-(furan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 667007
3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136751648
2-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-oxazole
CID 51043868
6-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridin-3-amine
CID 114352910
6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 19616087

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985779) is 6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nn3c(C(F)(F)F)nnc3s2)cnn1-c1ccccc1.
What is the InChIKey of 6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DYFYWXNOTWZTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N6S/c1-8-10(7-18-22(8)9-5-3-2-4-6-9)11-21-23-12(14(15,16)17)19-20-13(23)24-11/h2-7H,1H3.
What are the key properties of 6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 350.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).