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

C17H16F3N5O2S — CID 135732079

IUPAC2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n12
InChIInChI=1S/C17H16F3N5O2S/c1-2-5-10-8-13(26)22-15-23-24-16(25(10)15)28-9-14(27)21-12-7-4-3-6-11(12)17(18,19)20/h3-4,6-8H,2,5,9H2,1H3,(H,21,27)(H,22,23,26)
InChIKeyKCVBFVZAGGCZSS-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.12
Rot. Bonds6

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

2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 135732079) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID135732079
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n12
InChIInChI=1S/C17H16F3N5O2S/c1-2-5-10-8-13(26)22-15-23-24-16(25(10)15)28-9-14(27)21-12-7-4-3-6-11(12)17(18,19)20/h3-4,6-8H,2,5,9H2,1H3,(H,21,27)(H,22,23,26)
InChIKeyKCVBFVZAGGCZSS-UHFFFAOYSA-N
XLogP3.12
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Acetyl-5-tridecylsulfanyl-4H-[1,2,4]triazol-3-yl)-3-(2,6-diisopropyl-phenyl)-urea
CID 10626346
6-[[4-(2,5-dimethylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3236094
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
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
2-({7-Oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135436992
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

Frequently Asked Questions

What is the IUPAC name of 2-[(7-oxo-5-propyl-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-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 135732079) is 2-[(7-oxo-5-propyl-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-propyl-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-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n12.
What is the InChIKey of 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KCVBFVZAGGCZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-2-5-10-8-13(26)22-15-23-24-16(25(10)15)28-9-14(27)21-12-7-4-3-6-11(12)17(18,19)20/h3-4,6-8H,2,5,9H2,1H3,(H,21,27)(H,22,23,26).
What are the key properties of 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 411.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135732079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).