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

C9H16N4OS — CID 13309771

IUPAC4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)C(C)(C)c1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C9H16N4OS/c1-5(2)9(3,4)6-7(14)13(10)8(15)12-11-6/h5H,10H2,1-4H3,(H,12,15)
InChIKeyMLMXMCHUCBXSEN-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.95
Rot. Bonds2

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

4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13309771) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13309771
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)C(C)(C)c1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C9H16N4OS/c1-5(2)9(3,4)6-7(14)13(10)8(15)12-11-6/h5H,10H2,1-4H3,(H,12,15)
InChIKeyMLMXMCHUCBXSEN-UHFFFAOYSA-N
XLogP0.95
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13309771) is 4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)C(C)(C)c1n[nH]c(=S)n(N)c1=O.
What is the InChIKey of 4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is MLMXMCHUCBXSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-5(2)9(3,4)6-7(14)13(10)8(15)12-11-6/h5H,10H2,1-4H3,(H,12,15).
What are the key properties of 4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 228.32 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13309771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).