2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C18H15F3N4OS — CID 1227233

IUPAC2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cnc(SCc2ccccc2)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4OS/c19-18(20,21)14-7-4-8-15(9-14)23-16(26)10-25-12-22-17(24-25)27-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,23,26)
InChIKeyXROSXLKVVCGCPI-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.23
Rot. Bonds6

About 2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1227233) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1227233
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cnc(SCc2ccccc2)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4OS/c19-18(20,21)14-7-4-8-15(9-14)23-16(26)10-25-12-22-17(24-25)27-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,23,26)
InChIKeyXROSXLKVVCGCPI-UHFFFAOYSA-N
XLogP4.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 744841
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20908548
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21382945
2-benzylsulfanyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135616287
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1130205
CID 89006052
CID 89006052
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19712457
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrazole-3-carboxylic acid
CID 19482774
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21232399
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251080
2-[benzyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2315099
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1227233) is 2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1cnc(SCc2ccccc2)n1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XROSXLKVVCGCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c19-18(20,21)14-7-4-8-15(9-14)23-16(26)10-25-12-22-17(24-25)27-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,23,26).
What are the key properties of 2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 392.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1227233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).