N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

C21H22N4O3S — CID 135686543

IUPACN-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C)c3C)[nH]c2=O)cc1
InChIInChI=1S/C21H22N4O3S/c1-13-5-4-6-17(14(13)2)22-19(26)12-29-21-23-20(27)18(24-25-21)11-15-7-9-16(28-3)10-8-15/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,25,27)
InChIKeyZCMSXNVNSJVCPC-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.11
Rot. Bonds7

About N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (PubChem CID 135686543) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
PubChem CID135686543
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C)c3C)[nH]c2=O)cc1
InChIInChI=1S/C21H22N4O3S/c1-13-5-4-6-17(14(13)2)22-19(26)12-29-21-23-20(27)18(24-25-21)11-15-7-9-16(28-3)10-8-15/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,25,27)
InChIKeyZCMSXNVNSJVCPC-UHFFFAOYSA-N
XLogP3.11
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135561335
N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293
N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135686541
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-(4-ethoxyphenyl)-2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135844786
N-(5-chloro-2-methoxyphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760301
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 135686517
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760317
2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 135844739
N-(2,3-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3441907
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126173900

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (CID 135686543) is N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C)c3C)[nH]c2=O)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The InChIKey is ZCMSXNVNSJVCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-5-4-6-17(14(13)2)22-19(26)12-29-21-23-20(27)18(24-25-21)11-15-7-9-16(28-3)10-8-15/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,25,27).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135686543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).