3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H7F3N4OS — CID 11841813

IUPAC3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(C(F)(F)F)nn23)cc1
InChIInChI=1S/C11H7F3N4OS/c1-19-7-4-2-6(3-5-7)8-15-16-10-18(8)17-9(20-10)11(12,13)14/h2-5H,1H3
InChIKeyWXTURLCYOCQRGZ-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.88
Rot. Bonds2

About 3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11841813) has the molecular formula C11H7F3N4OS and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11841813
Molecular FormulaC11H7F3N4OS
Molecular Weight300.27 g/mol
Exact Mass300.03
IUPAC Name3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(C(F)(F)F)nn23)cc1
InChIInChI=1S/C11H7F3N4OS/c1-19-7-4-2-6(3-5-7)8-15-16-10-18(8)17-9(20-10)11(12,13)14/h2-5H,1H3
InChIKeyWXTURLCYOCQRGZ-UHFFFAOYSA-N
XLogP2.88
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol
CID 166340264
6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985692
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666433
3-(4-methoxyphenyl)-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841812
6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 176898539
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929794
(1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol
CID 10393462
N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide
CID 53095833
3-(4-methoxyphenyl)-6-(1-phenoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840644
6-methyl-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850584
6-cyclohexyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932850

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11841813) is 3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3sc(C(F)(F)F)nn23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WXTURLCYOCQRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4OS/c1-19-7-4-2-6(3-5-7)8-15-16-10-18(8)17-9(20-10)11(12,13)14/h2-5H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 300.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11841813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).