6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one

C13H13N3OS — CID 135449345

IUPAC6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SC/C=C/c2ccccc2)[nH]c1=O
InChIInChI=1S/C13H13N3OS/c1-10-12(17)14-13(16-15-10)18-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3,(H,14,16,17)/b8-5+
InChIKeyOUFVFIVQKHYSCP-VMPITWQZSA-N
MW259.33 g/mol
LogP2.28
Rot. Bonds4

About 6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one

6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135449345) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135449345
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SC/C=C/c2ccccc2)[nH]c1=O
InChIInChI=1S/C13H13N3OS/c1-10-12(17)14-13(16-15-10)18-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3,(H,14,16,17)/b8-5+
InChIKeyOUFVFIVQKHYSCP-VMPITWQZSA-N
XLogP2.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-3-phenylprop-2-enyl]sulfanyl-3H-quinazolin-4-one
CID 135514004
4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
CID 135495034
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
6-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-benzimidazole
CID 5074084
6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione
CID 167133257
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135466668
6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 136715683
[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
3-(4-methylphenyl)-6-[(E)-3-phenylprop-2-enyl]sulfanylpyridazine
CID 121031260
4-(3-phenylprop-2-enylsulfanyl)-2H-triazole
CID 91941382
6-bromo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-imidazo[4,5-b]pyridine
CID 2048162
3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
CID 135524583

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one (CID 135449345) is 6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one is Cc1nnc(SC/C=C/c2ccccc2)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is OUFVFIVQKHYSCP-VMPITWQZSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-10-12(17)14-13(16-15-10)18-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3,(H,14,16,17)/b8-5+.
What are the key properties of 6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one?
6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 259.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135449345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).