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

C18H16N4O2S — CID 135401720

IUPACN-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H16N4O2S/c1-12(23)19-15-10-6-5-9-14(15)16-17(24)20-18(22-21-16)25-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,23)(H,20,22,24)
InChIKeyIEODQQIOACSQNJ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.08
Rot. Bonds5

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

N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide (PubChem CID 135401720) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
PubChem CID135401720
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H16N4O2S/c1-12(23)19-15-10-6-5-9-14(15)16-17(24)20-18(22-21-16)25-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,23)(H,20,22,24)
InChIKeyIEODQQIOACSQNJ-UHFFFAOYSA-N
XLogP3.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-Methyl-5-oxo-4,5-dihydro-[1,2,4]triazin-3-ylsulfanyl)-N-naphthalen-1-yl-butyramide
CID 135403906
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
N-{2-[5-Hydroxy-3-(pentylsulfanyl)-1,2,4-triazin-6-YL]phenyl}acetamide
CID 135460602
N-{2-[3-(allylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}propanamide
CID 135406746
N-{2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-6-yl]phenyl}butanamide
CID 135427605
6-(2-Aminophenyl)-3-(propylthio)-1,2,4-triazin-5(4H)-one
CID 135449242
2-({4-amino-6-[(4-methylphenyl)methyl]-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl}sulfanyl)-N-phenylacetamide
CID 18580758
2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(2,3-dimethylphenyl)acetamide
CID 135413895
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)thio]-N-(3-methylphenyl)acetamide
CID 135416460
N-{2-[3-(ethylsulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}propanamide
CID 135428287
6-(2-Aminophenyl)-3-[(4-methylbenzyl)thio]-1,2,4-triazin-5-ol
CID 135431162
6-[2-[[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]amino]phenyl]-3-methylsulfanyl-2H-1,2,4-triazin-5-one
CID 135435648

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The IUPAC name of N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide (CID 135401720) is N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The canonical SMILES for N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide is CC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The InChIKey is IEODQQIOACSQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-12(23)19-15-10-6-5-9-14(15)16-17(24)20-18(22-21-16)25-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,23)(H,20,22,24).
What are the key properties of N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide has a molecular weight of 352.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 135401720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).