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

C19H17ClN4O2S — CID 135686563

IUPAC2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C19H17ClN4O2S/c1-12-7-8-14(10-15(12)20)21-17(25)11-27-19-22-18(26)16(23-24-19)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyTWAYOUIQFNQYEJ-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.45
Rot. Bonds6

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

2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 135686563) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID135686563
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C19H17ClN4O2S/c1-12-7-8-14(10-15(12)20)21-17(25)11-27-19-22-18(26)16(23-24-19)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyTWAYOUIQFNQYEJ-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 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-chlorophenyl)propanamide
CID 2945339
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135433174
2-[(4-Methylphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871300
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 4589322
2-[(4-amino-6-oxo-5-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-chlorophenyl)acetamide
CID 135455134
2-[(6-benzyl-5-hydroxy-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 135656482
N-(2-chlorophenyl)-2-((6-(4-methylbenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)acetamide
CID 135686541
N-(2,4-dimethylphenyl)-2-((6-(4-methylbenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)acetamide
CID 135686548
2-[(4-amino-6-benzyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 16823542
2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(3-chlorophenyl)propanamide
CID 2956841
N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7202430
N-(3-Chloro-4-methyl-phenyl)-3-(phenylacetyl-hydrazono)-butyramide
CID 9592102

Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 135686563) is 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is TWAYOUIQFNQYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-12-7-8-14(10-15(12)20)21-17(25)11-27-19-22-18(26)16(23-24-19)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,21,25)(H,22,24,26).
What are the key properties of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)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 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 135686563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).