6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C10H17N3OS — CID 13392766

IUPAC6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)C(C)(C)c1n[nH]c(=S)n(C)c1=O
InChIInChI=1S/C10H17N3OS/c1-6(2)10(3,4)7-8(14)13(5)9(15)12-11-7/h6H,1-5H3,(H,12,15)
InChIKeyGXLXJAJNPOPIGI-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.77
Rot. Bonds2

About 6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13392766) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13392766
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)C(C)(C)c1n[nH]c(=S)n(C)c1=O
InChIInChI=1S/C10H17N3OS/c1-6(2)10(3,4)7-8(14)13(5)9(15)12-11-7/h6H,1-5H3,(H,12,15)
InChIKeyGXLXJAJNPOPIGI-UHFFFAOYSA-N
XLogP1.77
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.77
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-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13392766) is 6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)C(C)(C)c1n[nH]c(=S)n(C)c1=O.
What is the InChIKey of 6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is GXLXJAJNPOPIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-6(2)10(3,4)7-8(14)13(5)9(15)12-11-7/h6H,1-5H3,(H,12,15).
What are the key properties of 6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 227.33 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13392766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).