6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one

C12H13N3OS — CID 135399067

IUPAC6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C12H13N3OS/c1-9-11(16)13-12(15-14-9)17-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16)
InChIKeyBODKIUXYWMOLCS-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.81
Rot. Bonds4

About 6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one

6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one (PubChem CID 135399067) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
PubChem CID135399067
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C12H13N3OS/c1-9-11(16)13-12(15-14-9)17-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16)
InChIKeyBODKIUXYWMOLCS-UHFFFAOYSA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135466668
6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135453711
6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 135449345
6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135656487
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile
CID 137030713
6-methyl-3-[(2,4,5-trimethylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135516942
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 135764148
6-methyl-3-(2-morpholin-4-ylethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 136687665
3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629888
6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 136715683

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one (CID 135399067) is 6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one is Cc1nnc(SCCc2ccccc2)[nH]c1=O.
What is the InChIKey of 6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one?
The InChIKey is BODKIUXYWMOLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-9-11(16)13-12(15-14-9)17-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16).
What are the key properties of 6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one?
6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one has a molecular weight of 247.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135399067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).