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

C16H14F3N5O2S — CID 136636980

IUPAC2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n12
InChIInChI=1S/C16H14F3N5O2S/c1-2-11-7-12(25)21-14-22-23-15(24(11)14)27-8-13(26)20-10-5-3-9(4-6-10)16(17,18)19/h3-7H,2,8H2,1H3,(H,20,26)(H,21,22,25)
InChIKeyZAPXVRQXFOIELD-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.73
Rot. Bonds5

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

2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 136636980) has the molecular formula C16H14F3N5O2S and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID136636980
Molecular FormulaC16H14F3N5O2S
Molecular Weight397.38 g/mol
Exact Mass397.08
IUPAC Name2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n12
InChIInChI=1S/C16H14F3N5O2S/c1-2-11-7-12(25)21-14-22-23-15(24(11)14)27-8-13(26)20-10-5-3-9(4-6-10)16(17,18)19/h3-7H,2,8H2,1H3,(H,20,26)(H,21,22,25)
InChIKeyZAPXVRQXFOIELD-UHFFFAOYSA-N
XLogP2.73
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136636987
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 136636964
N-tert-butyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637041
N-(2,5-dimethoxyphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136636974
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 136637020
2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 135429264
N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637022
2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136684319
N-(4-chlorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135986186
N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135870187
methyl 4-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzoate
CID 136637046
N-(4-ethylphenyl)-2-[[4-ethyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71006126

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 136636980) is 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is CCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n12.
What is the InChIKey of 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZAPXVRQXFOIELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S/c1-2-11-7-12(25)21-14-22-23-15(24(11)14)27-8-13(26)20-10-5-3-9(4-6-10)16(17,18)19/h3-7H,2,8H2,1H3,(H,20,26)(H,21,22,25).
What are the key properties of 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 397.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 136636980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).