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

C14H12F3N5OS — CID 110385008

IUPACN-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C14H12F3N5OS/c1-2-21(8-9-6-4-3-5-7-9)11(23)10-20-22-12(14(15,16)17)18-19-13(22)24-10/h3-7H,2,8H2,1H3
InChIKeyJIQRAFQEVPARDJ-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.87
Rot. Bonds4

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

N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385008) has the molecular formula C14H12F3N5OS and a molecular weight of 355.35 g/mol. Its IUPAC name is N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385008
Molecular FormulaC14H12F3N5OS
Molecular Weight355.35 g/mol
Exact Mass355.07
IUPAC NameN-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C14H12F3N5OS/c1-2-21(8-9-6-4-3-5-7-9)11(23)10-20-22-12(14(15,16)17)18-19-13(22)24-10/h3-7H,2,8H2,1H3
InChIKeyJIQRAFQEVPARDJ-UHFFFAOYSA-N
XLogP2.87
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-5-methylimidazo[5,1-b][1,3,4]thiadiazole-2-carboxamide
CID 72548750
N-benzyl-N,3-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384800
(4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone
CID 110385043
N-benzyl-N-ethyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615363
N-benzyl-3-methyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384931
N-benzyl-N-ethyl-4,5-dimethyl-1,3-thiazole-2-carboxamide
CID 110696304
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385005
N,N-diethyl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384844
N-(2-chlorophenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385075
N-(2,6-difluorophenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385136
1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide
CID 110402020
N-benzyl-N-ethyl-2-methyltriazole-4-carboxamide
CID 110691383

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385008) is N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is CCN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is JIQRAFQEVPARDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5OS/c1-2-21(8-9-6-4-3-5-7-9)11(23)10-20-22-12(14(15,16)17)18-19-13(22)24-10/h3-7H,2,8H2,1H3.
What are the key properties of N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 355.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).