6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C8H13N3OS — CID 12898279

IUPAC6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCC(C)c1n[nH]c(=S)n(C)c1=O
InChIInChI=1S/C8H13N3OS/c1-4-5(2)6-7(12)11(3)8(13)10-9-6/h5H,4H2,1-3H3,(H,10,13)
InChIKeyGEHCHIUMJAWTHY-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.35
Rot. Bonds2

About 6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 12898279) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID12898279
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCC(C)c1n[nH]c(=S)n(C)c1=O
InChIInChI=1S/C8H13N3OS/c1-4-5(2)6-7(12)11(3)8(13)10-9-6/h5H,4H2,1-3H3,(H,10,13)
InChIKeyGEHCHIUMJAWTHY-UHFFFAOYSA-N
XLogP1.35
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 12898279) is 6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCC(C)c1n[nH]c(=S)n(C)c1=O.
What is the InChIKey of 6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is GEHCHIUMJAWTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-4-5(2)6-7(12)11(3)8(13)10-9-6/h5H,4H2,1-3H3,(H,10,13).
What are the key properties of 6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 199.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 12898279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).