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

C10H6ClN3O3S — CID 727935

IUPACS-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate
SMILESO=C(Sc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H6ClN3O3S/c11-6-3-1-5(2-4-6)9(16)18-8-7(15)12-10(17)14-13-8/h1-4H,(H2,12,14,15,17)
InChIKeyFYHHNMCCCGATEK-UHFFFAOYSA-N
MW283.70 g/mol
LogP1.04
Rot. Bonds2

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

S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate (PubChem CID 727935) has the molecular formula C10H6ClN3O3S and a molecular weight of 283.70 g/mol. Its IUPAC name is S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate
PubChem CID727935
Molecular FormulaC10H6ClN3O3S
Molecular Weight283.70 g/mol
Exact Mass282.98
IUPAC NameS-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate
SMILESO=C(Sc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H6ClN3O3S/c11-6-3-1-5(2-4-6)9(16)18-8-7(15)12-10(17)14-13-8/h1-4H,(H2,12,14,15,17)
InChIKeyFYHHNMCCCGATEK-UHFFFAOYSA-N
XLogP1.04
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate?
The IUPAC name of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate (CID 727935) is S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate.
What is the SMILES notation for S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate?
The canonical SMILES for S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate is O=C(Sc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1.
What is the InChIKey of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate?
The InChIKey is FYHHNMCCCGATEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O3S/c11-6-3-1-5(2-4-6)9(16)18-8-7(15)12-10(17)14-13-8/h1-4H,(H2,12,14,15,17).
What are the key properties of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate?
S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate has a molecular weight of 283.70 g/mol, XLogP of 1.04, 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-chlorobenzenecarbothioate is sourced from PubChem (CID 727935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).