N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide

C15H16N4O2S — CID 135406746

IUPACN-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide
SMILESC=CCSc1nnc(-c2ccccc2NC(=O)CC)c(=O)[nH]1
InChIInChI=1S/C15H16N4O2S/c1-3-9-22-15-17-14(21)13(18-19-15)10-7-5-6-8-11(10)16-12(20)4-2/h3,5-8H,1,4,9H2,2H3,(H,16,20)(H,17,19,21)
InChIKeyTWKFBSXEEYUQQR-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.46
Rot. Bonds6

About N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide

N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide (PubChem CID 135406746) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide
PubChem CID135406746
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC NameN-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide
SMILESC=CCSc1nnc(-c2ccccc2NC(=O)CC)c(=O)[nH]1
InChIInChI=1S/C15H16N4O2S/c1-3-9-22-15-17-14(21)13(18-19-15)10-7-5-6-8-11(10)16-12(20)4-2/h3,5-8H,1,4,9H2,2H3,(H,16,20)(H,17,19,21)
InChIKeyTWKFBSXEEYUQQR-UHFFFAOYSA-N
XLogP2.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 7197225
N-{2-[5-Hydroxy-3-(pentylsulfanyl)-1,2,4-triazin-6-YL]phenyl}acetamide
CID 135460602
2-((4-Amino-4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio)-N-(2,4-dimethylphenyl)acetamide
CID 853533
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-[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-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
The IUPAC name of N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide (CID 135406746) is N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide.
What is the SMILES notation for N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
The canonical SMILES for N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide is C=CCSc1nnc(-c2ccccc2NC(=O)CC)c(=O)[nH]1.
What is the InChIKey of N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
The InChIKey is TWKFBSXEEYUQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-3-9-22-15-17-14(21)13(18-19-15)10-7-5-6-8-11(10)16-12(20)4-2/h3,5-8H,1,4,9H2,2H3,(H,16,20)(H,17,19,21).
What are the key properties of N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide has a molecular weight of 316.39 g/mol, XLogP of 2.46, 6 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-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]propanamide is sourced from PubChem (CID 135406746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).