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

C10H9N3OS2 — CID 716791

IUPAC6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
SMILESO=c1[nH]nc(SCc2ccccc2)c(=S)[nH]1
InChIInChI=1S/C10H9N3OS2/c14-10-11-8(15)9(12-13-10)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15)
InChIKeyWGILAAVIFOLFAQ-UHFFFAOYSA-N
MW251.34 g/mol
LogP2.12
Rot. Bonds3

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

6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one (PubChem CID 716791) has the molecular formula C10H9N3OS2 and a molecular weight of 251.34 g/mol. Its IUPAC name is 6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
PubChem CID716791
Molecular FormulaC10H9N3OS2
Molecular Weight251.34 g/mol
Exact Mass251.02
IUPAC Name6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
SMILESO=c1[nH]nc(SCc2ccccc2)c(=S)[nH]1
InChIInChI=1S/C10H9N3OS2/c14-10-11-8(15)9(12-13-10)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15)
InChIKeyWGILAAVIFOLFAQ-UHFFFAOYSA-N
XLogP2.12
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one (CID 716791) is 6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one is O=c1[nH]nc(SCc2ccccc2)c(=S)[nH]1.
What is the InChIKey of 6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one?
The InChIKey is WGILAAVIFOLFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS2/c14-10-11-8(15)9(12-13-10)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15).
What are the key properties of 6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one?
6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one has a molecular weight of 251.34 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 716791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).