4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one

C8H14N4OS — CID 171382743

IUPAC4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one
SMILES[2H][13C]([2H])([2H])Sc1nnc(C(C)(C)C)c(=O)n1N
InChIInChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3/i4+1D3
InChIKeyFOXFZRUHNHCZPX-JGWVFYFMSA-N
MW218.30 g/mol
LogP0.37
Rot. Bonds2

About 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one

4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one (PubChem CID 171382743) has the molecular formula C8H14N4OS and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one
PubChem CID171382743
Molecular FormulaC8H14N4OS
Molecular Weight218.30 g/mol
Exact Mass218.11
IUPAC Name4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one
SMILES[2H][13C]([2H])([2H])Sc1nnc(C(C)(C)C)c(=O)n1N
InChIInChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3/i4+1D3
InChIKeyFOXFZRUHNHCZPX-JGWVFYFMSA-N
XLogP0.37
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one (CID 171382743) is 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one is [2H][13C]([2H])([2H])Sc1nnc(C(C)(C)C)c(=O)n1N.
What is the InChIKey of 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one?
The InChIKey is FOXFZRUHNHCZPX-JGWVFYFMSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3/i4+1D3.
What are the key properties of 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one?
4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one has a molecular weight of 218.30 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 171382743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).