S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate

C11H9N3O3S — CID 727936

IUPACS-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H9N3O3S/c1-6-2-4-7(5-3-6)10(16)18-9-8(15)12-11(17)14-13-9/h2-5H,1H3,(H2,12,14,15,17)
InChIKeyDKEMWLUYQKXXJG-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.70
Rot. Bonds2

About S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate

S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate (PubChem CID 727936) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate
PubChem CID727936
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC NameS-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H9N3O3S/c1-6-2-4-7(5-3-6)10(16)18-9-8(15)12-11(17)14-13-9/h2-5H,1H3,(H2,12,14,15,17)
InChIKeyDKEMWLUYQKXXJG-UHFFFAOYSA-N
XLogP0.70
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate 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 S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate?
The IUPAC name of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate (CID 727936) is S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate.
What is the SMILES notation for S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate?
The canonical SMILES for S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate is Cc1ccc(C(=O)Sc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate?
The InChIKey is DKEMWLUYQKXXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-6-2-4-7(5-3-6)10(16)18-9-8(15)12-11(17)14-13-9/h2-5H,1H3,(H2,12,14,15,17).
What are the key properties of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate?
S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate has a molecular weight of 263.28 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-methylbenzenecarbothioate is sourced from PubChem (CID 727936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).