6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H11F3N6OS — CID 56761438

IUPAC6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1nccc1-c1nn2c(Cc3ccccc3OC(F)(F)F)nnc2s1
InChIInChI=1S/C15H11F3N6OS/c1-23-10(6-7-19-23)13-22-24-12(20-21-14(24)26-13)8-9-4-2-3-5-11(9)25-15(16,17)18/h2-7H,8H2,1H3
InChIKeyGDJHNYJGOZBFOU-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.08
Rot. Bonds4

About 6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56761438) has the molecular formula C15H11F3N6OS and a molecular weight of 380.36 g/mol. Its IUPAC name is 6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56761438
Molecular FormulaC15H11F3N6OS
Molecular Weight380.36 g/mol
Exact Mass380.07
IUPAC Name6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1nccc1-c1nn2c(Cc3ccccc3OC(F)(F)F)nnc2s1
InChIInChI=1S/C15H11F3N6OS/c1-23-10(6-7-19-23)13-22-24-12(20-21-14(24)26-13)8-9-4-2-3-5-11(9)25-15(16,17)18/h2-7H,8H2,1H3
InChIKeyGDJHNYJGOZBFOU-UHFFFAOYSA-N
XLogP3.08
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841773
6-(2-fluoro-4-pyridinyl)-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42611388
6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 52898635
5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
CID 850294
4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 91679149
1,3,5-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-amine
CID 28664405
3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56761241
3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134716756
6-(2-ethoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2986008
1-(1-methylpyrazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 78920807
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56761438) is 6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cn1nccc1-c1nn2c(Cc3ccccc3OC(F)(F)F)nnc2s1.
What is the InChIKey of 6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GDJHNYJGOZBFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6OS/c1-23-10(6-7-19-23)13-22-24-12(20-21-14(24)26-13)8-9-4-2-3-5-11(9)25-15(16,17)18/h2-7H,8H2,1H3.
What are the key properties of 6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 380.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpyrazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56761438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).