N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide

C21H15F3N6OS — CID 55476747

IUPACN-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ncccn2n1)N(/N=C/c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N6OS/c22-21(23,24)16-8-4-9-17(12-16)30(26-13-15-6-2-1-3-7-15)18(31)14-32-20-27-19-25-10-5-11-29(19)28-20/h1-13H,14H2/b26-13+
InChIKeyFBKQGYZQCWRJBY-LGJNPRDNSA-N
MW456.45 g/mol
LogP4.30
Rot. Bonds6

About N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide

N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 55476747) has the molecular formula C21H15F3N6OS and a molecular weight of 456.45 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID55476747
Molecular FormulaC21H15F3N6OS
Molecular Weight456.45 g/mol
Exact Mass456.10
IUPAC NameN-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ncccn2n1)N(/N=C/c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N6OS/c22-21(23,24)16-8-4-9-17(12-16)30(26-13-15-6-2-1-3-7-15)18(31)14-32-20-27-19-25-10-5-11-29(19)28-20/h1-13H,14H2/b26-13+
InChIKeyFBKQGYZQCWRJBY-LGJNPRDNSA-N
XLogP4.30
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 55476747) is N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ncccn2n1)N(/N=C/c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FBKQGYZQCWRJBY-LGJNPRDNSA-N. The full InChI is InChI=1S/C21H15F3N6OS/c22-21(23,24)16-8-4-9-17(12-16)30(26-13-15-6-2-1-3-7-15)18(31)14-32-20-27-19-25-10-5-11-29(19)28-20/h1-13H,14H2/b26-13+.
What are the key properties of N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 456.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 55476747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).