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

C10H9N3OS — CID 659040

IUPAC6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1Cc1ccccc1
InChIInChI=1S/C10H9N3OS/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15)
InChIKeyFVLMRSJALFJPOF-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.42
Rot. Bonds2

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

6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 659040) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is 6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID659040
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1Cc1ccccc1
InChIInChI=1S/C10H9N3OS/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15)
InChIKeyFVLMRSJALFJPOF-UHFFFAOYSA-N
XLogP1.42
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 659040) is 6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is FVLMRSJALFJPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15).
What are the key properties of 6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 219.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 659040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).