3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C12H5F6N5OS — CID 110385100

IUPAC3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C12H5F6N5OS/c13-11(14,15)5-1-3-6(4-2-5)19-7(24)8-22-23-9(12(16,17)18)20-21-10(23)25-8/h1-4H,(H,19,24)
InChIKeyGFRJMASQAAPZLO-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.48
Rot. Bonds2

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

3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385100) has the molecular formula C12H5F6N5OS and a molecular weight of 381.26 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385100
Molecular FormulaC12H5F6N5OS
Molecular Weight381.26 g/mol
Exact Mass381.01
IUPAC Name3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C12H5F6N5OS/c13-11(14,15)5-1-3-6(4-2-5)19-7(24)8-22-23-9(12(16,17)18)20-21-10(23)25-8/h1-4H,(H,19,24)
InChIKeyGFRJMASQAAPZLO-UHFFFAOYSA-N
XLogP3.48
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate
CID 110385107
N-(3-bromophenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385115
N-(2,6-difluorophenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385136
N-(2-chlorophenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385075
N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385253
N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxamide
CID 110696023
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385005
4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol
CID 114352963
N,N-diethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385034
N,N-dipropyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385046
N-(4-bromophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385267
potassium [4-(trifluoromethyl)phenyl]carbamoylazanide
CID 143489977

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of 3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385100) is 3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for 3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for 3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is GFRJMASQAAPZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6N5OS/c13-11(14,15)5-1-3-6(4-2-5)19-7(24)8-22-23-9(12(16,17)18)20-21-10(23)25-8/h1-4H,(H,19,24).
What are the key properties of 3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 381.26 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).