2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide

C17H11F3N4OS2 — CID 1051206

IUPAC2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N4OS2/c18-17(19,20)10-4-3-5-11(8-10)21-14(25)9-26-15-22-23-16-24(15)12-6-1-2-7-13(12)27-16/h1-8H,9H2,(H,21,25)
InChIKeyJETPZJRESAMZSP-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.69
Rot. Bonds4

About 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1051206) has the molecular formula C17H11F3N4OS2 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1051206
Molecular FormulaC17H11F3N4OS2
Molecular Weight408.43 g/mol
Exact Mass408.03
IUPAC Name2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N4OS2/c18-17(19,20)10-4-3-5-11(8-10)21-14(25)9-26-15-22-23-16-24(15)12-6-1-2-7-13(12)27-16/h1-8H,9H2,(H,21,25)
InChIKeyJETPZJRESAMZSP-UHFFFAOYSA-N
XLogP4.69
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1051206) is 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc2sc3ccccc3n12)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JETPZJRESAMZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4OS2/c18-17(19,20)10-4-3-5-11(8-10)21-14(25)9-26-15-22-23-16-24(15)12-6-1-2-7-13(12)27-16/h1-8H,9H2,(H,21,25).
What are the key properties of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 408.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1051206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).