N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide

C18H11ClF3N5O2S — CID 53095762

IUPACN-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide
SMILESO=C(COc1cccc(C(F)(F)F)c1)Nc1nn2c(-c3cccc(Cl)c3)nnc2s1
InChIInChI=1S/C18H11ClF3N5O2S/c19-12-5-1-3-10(7-12)15-24-25-17-27(15)26-16(30-17)23-14(28)9-29-13-6-2-4-11(8-13)18(20,21)22/h1-8H,9H2,(H,23,26,28)
InChIKeyHFTSXQCNGNOMDY-UHFFFAOYSA-N
MW453.83 g/mol
LogP4.54
Rot. Bonds5

About N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide

N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide (PubChem CID 53095762) has the molecular formula C18H11ClF3N5O2S and a molecular weight of 453.83 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide
PubChem CID53095762
Molecular FormulaC18H11ClF3N5O2S
Molecular Weight453.83 g/mol
Exact Mass453.03
IUPAC NameN-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide
SMILESO=C(COc1cccc(C(F)(F)F)c1)Nc1nn2c(-c3cccc(Cl)c3)nnc2s1
InChIInChI=1S/C18H11ClF3N5O2S/c19-12-5-1-3-10(7-12)15-24-25-17-27(15)26-16(30-17)23-14(28)9-29-13-6-2-4-11(8-13)18(20,21)22/h1-8H,9H2,(H,23,26,28)
InChIKeyHFTSXQCNGNOMDY-UHFFFAOYSA-N
XLogP4.54
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.83
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methylphenoxy)-N-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetamide
CID 22517920
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895
2-[3-(trifluoromethyl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 100757803
N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757682
N-(3-chloro-4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757579
3-methoxy-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
CID 22517762
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 33301638
3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083705
methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate
CID 121065480
N-(2,1,3-benzothiadiazol-4-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16522774
2-(3-chlorophenoxy)-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 26122962
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 19197427

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide (CID 53095762) is N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide is O=C(COc1cccc(C(F)(F)F)c1)Nc1nn2c(-c3cccc(Cl)c3)nnc2s1.
What is the InChIKey of N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is HFTSXQCNGNOMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O2S/c19-12-5-1-3-10(7-12)15-24-25-17-27(15)26-16(30-17)23-14(28)9-29-13-6-2-4-11(8-13)18(20,21)22/h1-8H,9H2,(H,23,26,28).
What are the key properties of N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide?
N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 453.83 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 53095762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).