5-methylsulfanyl-1H-triazin-6-one

C4H5N3OS — CID 70561302

IUPAC5-methylsulfanyl-1H-triazin-6-one
SMILESCSc1cnn[nH]c1=O
InChIInChI=1S/C4H5N3OS/c1-9-3-2-5-7-6-4(3)8/h2H,1H3,(H,5,6,8)
InChIKeyOQQRNVGVVMSURY-UHFFFAOYSA-N
MW143.17 g/mol
LogP-0.11
Rot. Bonds1

About 5-methylsulfanyl-1H-triazin-6-one

5-methylsulfanyl-1H-triazin-6-one (PubChem CID 70561302) has the molecular formula C4H5N3OS and a molecular weight of 143.17 g/mol. Its IUPAC name is 5-methylsulfanyl-1H-triazin-6-one.

Molecular Properties

Compound Name5-methylsulfanyl-1H-triazin-6-one
PubChem CID70561302
Molecular FormulaC4H5N3OS
Molecular Weight143.17 g/mol
Exact Mass143.02
IUPAC Name5-methylsulfanyl-1H-triazin-6-one
SMILESCSc1cnn[nH]c1=O
InChIInChI=1S/C4H5N3OS/c1-9-3-2-5-7-6-4(3)8/h2H,1H3,(H,5,6,8)
InChIKeyOQQRNVGVVMSURY-UHFFFAOYSA-N
XLogP-0.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-1H-triazin-6-one?
The IUPAC name of 5-methylsulfanyl-1H-triazin-6-one (CID 70561302) is 5-methylsulfanyl-1H-triazin-6-one.
What is the SMILES notation for 5-methylsulfanyl-1H-triazin-6-one?
The canonical SMILES for 5-methylsulfanyl-1H-triazin-6-one is CSc1cnn[nH]c1=O.
What is the InChIKey of 5-methylsulfanyl-1H-triazin-6-one?
The InChIKey is OQQRNVGVVMSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS/c1-9-3-2-5-7-6-4(3)8/h2H,1H3,(H,5,6,8).
What are the key properties of 5-methylsulfanyl-1H-triazin-6-one?
5-methylsulfanyl-1H-triazin-6-one has a molecular weight of 143.17 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1H-triazin-6-one is sourced from PubChem (CID 70561302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).