2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H17F3N6O2S — CID 135906706

IUPAC2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(Cc2nn3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3[nH]c2=O)cc1
InChIInChI=1S/C21H17F3N6O2S/c1-12-6-8-13(9-7-12)10-16-18(32)26-19-27-28-20(30(19)29-16)33-11-17(31)25-15-5-3-2-4-14(15)21(22,23)24/h2-9H,10-11H2,1H3,(H,25,31)(H,26,27,32)
InChIKeyNNKJLJXOXRHDHN-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.46
Rot. Bonds6

About 2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 135906706) has the molecular formula C21H17F3N6O2S and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID135906706
Molecular FormulaC21H17F3N6O2S
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC Name2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(Cc2nn3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3[nH]c2=O)cc1
InChIInChI=1S/C21H17F3N6O2S/c1-12-6-8-13(9-7-12)10-16-18(32)26-19-27-28-20(30(19)29-16)33-11-17(31)25-15-5-3-2-4-14(15)21(22,23)24/h2-9H,10-11H2,1H3,(H,25,31)(H,26,27,32)
InChIKeyNNKJLJXOXRHDHN-UHFFFAOYSA-N
XLogP3.46
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135884032
N-(2-methylphenyl)-2-[[6-(4-methylphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135680500
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7250950
2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3226382
2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982471
N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135870225
methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 135870189
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982622
N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135686541
6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680566
2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126108124
2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 135906712

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 135906706) is 2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(Cc2nn3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3[nH]c2=O)cc1.
What is the InChIKey of 2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NNKJLJXOXRHDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2S/c1-12-6-8-13(9-7-12)10-16-18(32)26-19-27-28-20(30(19)29-16)33-11-17(31)25-15-5-3-2-4-14(15)21(22,23)24/h2-9H,10-11H2,1H3,(H,25,31)(H,26,27,32).
What are the key properties of 2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 474.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135906706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).