2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C20H14F3N5O2S — CID 135436992

IUPAC2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H14F3N5O2S/c21-20(22,23)13-8-4-5-9-14(13)24-17(30)11-31-19-27-26-18-25-16(29)10-15(28(18)19)12-6-2-1-3-7-12/h1-10H,11H2,(H,24,30)(H,25,26,29)
InChIKeyYBNXOLHIMXAVMD-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.83
Rot. Bonds5

About 2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 135436992) has the molecular formula C20H14F3N5O2S and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID135436992
Molecular FormulaC20H14F3N5O2S
Molecular Weight445.43 g/mol
Exact Mass445.08
IUPAC Name2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H14F3N5O2S/c21-20(22,23)13-8-4-5-9-14(13)24-17(30)11-31-19-27-26-18-25-16(29)10-15(28(18)19)12-6-2-1-3-7-12/h1-10H,11H2,(H,24,30)(H,25,26,29)
InChIKeyYBNXOLHIMXAVMD-UHFFFAOYSA-N
XLogP3.83
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4606416
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16073045
3-[(3-nitrobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 86261882
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((5-methyl-7-oxo-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436973
N-(2,3-dimethylphenyl)-2-[(7-oxo-5-phenyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]acetamide
CID 135436978
N-(2,5-Dimethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436979
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
N-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988
N-(3-chloro-4-methylphenyl)-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436990
N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436993
N-(3-acetamidophenyl)-2-((7-oxo-5-propyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135732029
N-(2,4-difluorophenyl)-2-((5-methyl-7-oxo-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436956

Frequently Asked Questions

What is the IUPAC name of 2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 135436992) is 2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YBNXOLHIMXAVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2S/c21-20(22,23)13-8-4-5-9-14(13)24-17(30)11-31-19-27-26-18-25-16(29)10-15(28(18)19)12-6-2-1-3-7-12/h1-10H,11H2,(H,24,30)(H,25,26,29).
What are the key properties of 2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 445.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135436992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).