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

C10H15N3OS — CID 13323617

IUPAC6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESC=CCn1c(=S)[nH]nc(C(C)(C)C)c1=O
InChIInChI=1S/C10H15N3OS/c1-5-6-13-8(14)7(10(2,3)4)11-12-9(13)15/h5H,1,6H2,2-4H3,(H,12,15)
InChIKeyVTLFRGAHMKNXAN-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.78
Rot. Bonds2

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

6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13323617) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13323617
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESC=CCn1c(=S)[nH]nc(C(C)(C)C)c1=O
InChIInChI=1S/C10H15N3OS/c1-5-6-13-8(14)7(10(2,3)4)11-12-9(13)15/h5H,1,6H2,2-4H3,(H,12,15)
InChIKeyVTLFRGAHMKNXAN-UHFFFAOYSA-N
XLogP1.78
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13323617) is 6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is C=CCn1c(=S)[nH]nc(C(C)(C)C)c1=O.
What is the InChIKey of 6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is VTLFRGAHMKNXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-5-6-13-8(14)7(10(2,3)4)11-12-9(13)15/h5H,1,6H2,2-4H3,(H,12,15).
What are the key properties of 6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 225.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-prop-2-enyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13323617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).