6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C9H13N5OS — CID 82555007

IUPAC6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCn1c(=O)c(C(C)(C)C)nn2c(=S)[nH]nc12
InChIInChI=1S/C9H13N5OS/c1-9(2,3)5-6(15)13(4)7-10-11-8(16)14(7)12-5/h1-4H3,(H,11,16)
InChIKeyUVXOARAFGKUSEK-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.78
Rot. Bonds

About 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 82555007) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID82555007
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCn1c(=O)c(C(C)(C)C)nn2c(=S)[nH]nc12
InChIInChI=1S/C9H13N5OS/c1-9(2,3)5-6(15)13(4)7-10-11-8(16)14(7)12-5/h1-4H3,(H,11,16)
InChIKeyUVXOARAFGKUSEK-UHFFFAOYSA-N
XLogP0.78
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-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 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 82555007) is 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is Cn1c(=O)c(C(C)(C)C)nn2c(=S)[nH]nc12.
What is the InChIKey of 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is UVXOARAFGKUSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-9(2,3)5-6(15)13(4)7-10-11-8(16)14(7)12-5/h1-4H3,(H,11,16).
What are the key properties of 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 239.30 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 82555007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).