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

C20H18N6O2S — CID 135680500

IUPACN-(2-methylphenyl)-2-[[6-(4-methylphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nn3c(SCC(=O)Nc4ccccc4C)nnc3[nH]c2=O)cc1
InChIInChI=1S/C20H18N6O2S/c1-12-7-9-14(10-8-12)17-18(28)22-19-23-24-20(26(19)25-17)29-11-16(27)21-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyDDTKNAJVOJCOCE-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.83
Rot. Bonds5

About 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

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 (PubChem CID 135680500) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[[6-(4-methylphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
PubChem CID135680500
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC NameN-(2-methylphenyl)-2-[[6-(4-methylphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nn3c(SCC(=O)Nc4ccccc4C)nnc3[nH]c2=O)cc1
InChIInChI=1S/C20H18N6O2S/c1-12-7-9-14(10-8-12)17-18(28)22-19-23-24-20(26(19)25-17)29-11-16(27)21-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyDDTKNAJVOJCOCE-UHFFFAOYSA-N
XLogP2.83
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680489
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
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
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
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
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395894
N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135680640
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
2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 135870191
N-(4-acetamidophenyl)-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135870190
2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53128236
N-(2,5-dimethylphenyl)-2-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135877276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nn3c(SCC(=O)Nc4ccccc4C)nnc3[nH]c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is DDTKNAJVOJCOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-12-7-9-14(10-8-12)17-18(28)22-19-23-24-20(26(19)25-17)29-11-16(27)21-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,21,27)(H,22,23,28).
What are the key properties of 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?
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 has a molecular weight of 406.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135680500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).