6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C7H11N3OS — CID 13169721

IUPAC6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H11N3OS/c1-7(2,3)4-5(11)8-6(12)10-9-4/h1-3H3,(H2,8,10,11,12)
InChIKeyIULZTDKMPBUWDF-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.12
Rot. Bonds

About 6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13169721) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13169721
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H11N3OS/c1-7(2,3)4-5(11)8-6(12)10-9-4/h1-3H3,(H2,8,10,11,12)
InChIKeyIULZTDKMPBUWDF-UHFFFAOYSA-N
XLogP1.12
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13169721) is 6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(C)c1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is IULZTDKMPBUWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-7(2,3)4-5(11)8-6(12)10-9-4/h1-3H3,(H2,8,10,11,12).
What are the key properties of 6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 185.25 g/mol, XLogP of 1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13169721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).