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

C16H20N4O2S — CID 135460602

IUPACN-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCCCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C16H20N4O2S/c1-3-4-7-10-23-16-18-15(22)14(19-20-16)12-8-5-6-9-13(12)17-11(2)21/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyJLGRICURMAROKX-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.07
Rot. Bonds7

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

N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide (PubChem CID 135460602) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide
PubChem CID135460602
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCCCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C16H20N4O2S/c1-3-4-7-10-23-16-18-15(22)14(19-20-16)12-8-5-6-9-13(12)17-11(2)21/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyJLGRICURMAROKX-UHFFFAOYSA-N
XLogP3.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419165
2-(6-Methyl-5-oxo-4,5-dihydro-[1,2,4]triazin-3-ylsulfanyl)-N-naphthalen-1-yl-butyramide
CID 135403906
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-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-butylphenyl)acetamide
CID 7196642
2-({4-amino-6-[(4-methylphenyl)methyl]-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl}sulfanyl)-N-phenylacetamide
CID 18580758
N-(2-fluorophenyl)-2-{4-hydroxy-2-[(3,5,5-trimethyl-2-cyclohexen-1-ylidene)hydrazono]-2,5-dihydro-1,3-thiazol-5-yl}acetamide
CID 135426281
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
4-({2-[3-(allylsulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]anilino}methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 135435649
N-(2,6-dimethylphenyl)-2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135437936

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The IUPAC name of N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide (CID 135460602) is N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The canonical SMILES for N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide is CCCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1.
What is the InChIKey of N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The InChIKey is JLGRICURMAROKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-3-4-7-10-23-16-18-15(22)14(19-20-16)12-8-5-6-9-13(12)17-11(2)21/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,21)(H,18,20,22).
What are the key properties of N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-oxo-3-pentylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 135460602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).