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

C19H17ClN4O2S — CID 135686541

IUPACN-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Cl)[nH]c2=O)cc1
InChIInChI=1S/C19H17ClN4O2S/c1-12-6-8-13(9-7-12)10-16-18(26)22-19(24-23-16)27-11-17(25)21-15-5-3-2-4-14(15)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyWJCIQUBMXAYJAS-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.45
Rot. Bonds6

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

N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (PubChem CID 135686541) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
PubChem CID135686541
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Cl)[nH]c2=O)cc1
InChIInChI=1S/C19H17ClN4O2S/c1-12-6-8-13(9-7-12)10-16-18(26)22-19(24-23-16)27-11-17(25)21-15-5-3-2-4-14(15)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyWJCIQUBMXAYJAS-UHFFFAOYSA-N
XLogP3.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760301
N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135686543
N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760317
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 135686517
N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411923
2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 135844739
N-(4-ethoxyphenyl)-2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135844786
N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135561335
N-(2-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135693229
2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide
CID 135552000
N-(2-chlorophenyl)-2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 53337427
N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (CID 135686541) is N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Cl)[nH]c2=O)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The InChIKey is WJCIQUBMXAYJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-12-6-8-13(9-7-12)10-16-18(26)22-19(24-23-16)27-11-17(25)21-15-5-3-2-4-14(15)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,24,26).
What are the key properties of N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide has a molecular weight of 400.89 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135686541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).