6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C9H17N3OSSi — CID 102400176

IUPAC6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)[Si](C)(C)c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H17N3OSSi/c1-9(2,3)15(4,5)7-6(13)10-8(14)12-11-7/h1-5H3,(H2,10,12,13,14)
InChIKeyLPPHFDVMLUQNAL-UHFFFAOYSA-N
MW243.41 g/mol
LogP1.54
Rot. Bonds1

About 6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 102400176) has the molecular formula C9H17N3OSSi and a molecular weight of 243.41 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID102400176
Molecular FormulaC9H17N3OSSi
Molecular Weight243.41 g/mol
Exact Mass243.09
IUPAC Name6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)[Si](C)(C)c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H17N3OSSi/c1-9(2,3)15(4,5)7-6(13)10-8(14)12-11-7/h1-5H3,(H2,10,12,13,14)
InChIKeyLPPHFDVMLUQNAL-UHFFFAOYSA-N
XLogP1.54
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 102400176) is 6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(C)[Si](C)(C)c1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is LPPHFDVMLUQNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OSSi/c1-9(2,3)15(4,5)7-6(13)10-8(14)12-11-7/h1-5H3,(H2,10,12,13,14).
What are the key properties of 6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 243.41 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 102400176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).