N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide

C18H15ClN4O2S — CID 135442513

IUPACN-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C18H15ClN4O2S/c1-11(24)20-15-9-5-3-7-13(15)16-17(25)21-18(23-22-16)26-10-12-6-2-4-8-14(12)19/h2-9H,10H2,1H3,(H,20,24)(H,21,23,25)
InChIKeyKLTHUVGCGKJXBF-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.74
Rot. Bonds5

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

N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide (PubChem CID 135442513) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide
PubChem CID135442513
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC NameN-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C18H15ClN4O2S/c1-11(24)20-15-9-5-3-7-13(15)16-17(25)21-18(23-22-16)26-10-12-6-2-4-8-14(12)19/h2-9H,10H2,1H3,(H,20,24)(H,21,23,25)
InChIKeyKLTHUVGCGKJXBF-UHFFFAOYSA-N
XLogP3.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969848
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)propanamide
CID 136777251
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135969820
(2R)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 136776780
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)butanamide
CID 136919212
N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969602
N-[2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969606
2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969591
(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide
CID 136777193
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969857
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylbutanamide
CID 136919276
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 135969819

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide?
The IUPAC name of N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide (CID 135442513) is N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide is CC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2Cl)[nH]c1=O.
What is the InChIKey of N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide?
The InChIKey is KLTHUVGCGKJXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-11(24)20-15-9-5-3-7-13(15)16-17(25)21-18(23-22-16)26-10-12-6-2-4-8-14(12)19/h2-9H,10H2,1H3,(H,20,24)(H,21,23,25).
What are the key properties of N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide?
N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide has a molecular weight of 386.86 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide is sourced from PubChem (CID 135442513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).