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

C21H20N6O3S — CID 135884032

IUPAC2-[[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
SMILESCOc1ccc(Cc2nn3c(SCC(=O)Nc4ccccc4C)nnc3[nH]c2=O)cc1
InChIInChI=1S/C21H20N6O3S/c1-13-5-3-4-6-16(13)22-18(28)12-31-21-25-24-20-23-19(29)17(26-27(20)21)11-14-7-9-15(30-2)10-8-14/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,24,29)
InChIKeyGVSMQWYHNSUBPR-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.45
Rot. Bonds7

About 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

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 (PubChem CID 135884032) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID135884032
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name2-[[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
SMILESCOc1ccc(Cc2nn3c(SCC(=O)Nc4ccccc4C)nnc3[nH]c2=O)cc1
InChIInChI=1S/C21H20N6O3S/c1-13-5-3-4-6-16(13)22-18(28)12-31-21-25-24-20-23-19(29)17(26-27(20)21)11-14-7-9-15(30-2)10-8-14/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,24,29)
InChIKeyGVSMQWYHNSUBPR-UHFFFAOYSA-N
XLogP2.45
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135686543
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40585253
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-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46383851
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1132069
N-(4-chlorophenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135870196
2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 18580797
N-(2,4-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cc2nn3c(SCC(=O)Nc4ccccc4C)nnc3[nH]c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is GVSMQWYHNSUBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-13-5-3-4-6-16(13)22-18(28)12-31-21-25-24-20-23-19(29)17(26-27(20)21)11-14-7-9-15(30-2)10-8-14/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,24,29).
What are the key properties of 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?
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 has a molecular weight of 436.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135884032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).