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

C15H11F3N6S — CID 51052834

IUPAC6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)n(-c2cccc(-c3nn4c(C(F)(F)F)nnc4s3)c2)n1
InChIInChI=1S/C15H11F3N6S/c1-8-6-9(2)23(21-8)11-5-3-4-10(7-11)12-22-24-13(15(16,17)18)19-20-14(24)25-12/h3-7H,1-2H3
InChIKeyLHDPYSIOKMEBND-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.67
Rot. Bonds2

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

6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51052834) has the molecular formula C15H11F3N6S and a molecular weight of 364.36 g/mol. Its IUPAC name is 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51052834
Molecular FormulaC15H11F3N6S
Molecular Weight364.36 g/mol
Exact Mass364.07
IUPAC Name6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)n(-c2cccc(-c3nn4c(C(F)(F)F)nnc4s3)c2)n1
InChIInChI=1S/C15H11F3N6S/c1-8-6-9(2)23(21-8)11-5-3-4-10(7-11)12-22-24-13(15(16,17)18)19-20-14(24)25-12/h3-7H,1-2H3
InChIKeyLHDPYSIOKMEBND-UHFFFAOYSA-N
XLogP3.67
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51052834) is 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(C)n(-c2cccc(-c3nn4c(C(F)(F)F)nnc4s3)c2)n1.
What is the InChIKey of 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LHDPYSIOKMEBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6S/c1-8-6-9(2)23(21-8)11-5-3-4-10(7-11)12-22-24-13(15(16,17)18)19-20-14(24)25-12/h3-7H,1-2H3.
What are the key properties of 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 364.36 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51052834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).