6-benzyl-2H-1,2,4-triazine-3,5-dithione

C10H9N3S2 — CID 3004106

IUPAC6-benzyl-2H-1,2,4-triazine-3,5-dithione
SMILESS=c1[nH]nc(Cc2ccccc2)c(=S)[nH]1
InChIInChI=1S/C10H9N3S2/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)
InChIKeyLJIJCOCWWHDFLK-UHFFFAOYSA-N
MW235.34 g/mol
LogP2.79
Rot. Bonds2

About 6-benzyl-2H-1,2,4-triazine-3,5-dithione

6-benzyl-2H-1,2,4-triazine-3,5-dithione (PubChem CID 3004106) has the molecular formula C10H9N3S2 and a molecular weight of 235.34 g/mol. Its IUPAC name is 6-benzyl-2H-1,2,4-triazine-3,5-dithione.

Molecular Properties

Compound Name6-benzyl-2H-1,2,4-triazine-3,5-dithione
PubChem CID3004106
Molecular FormulaC10H9N3S2
Molecular Weight235.34 g/mol
Exact Mass235.02
IUPAC Name6-benzyl-2H-1,2,4-triazine-3,5-dithione
SMILESS=c1[nH]nc(Cc2ccccc2)c(=S)[nH]1
InChIInChI=1S/C10H9N3S2/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)
InChIKeyLJIJCOCWWHDFLK-UHFFFAOYSA-N
XLogP2.79
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.34
LogP ≤ 52.79
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-2H-1,2,4-triazine-3,5-dithione?
The IUPAC name of 6-benzyl-2H-1,2,4-triazine-3,5-dithione (CID 3004106) is 6-benzyl-2H-1,2,4-triazine-3,5-dithione.
What is the SMILES notation for 6-benzyl-2H-1,2,4-triazine-3,5-dithione?
The canonical SMILES for 6-benzyl-2H-1,2,4-triazine-3,5-dithione is S=c1[nH]nc(Cc2ccccc2)c(=S)[nH]1.
What is the InChIKey of 6-benzyl-2H-1,2,4-triazine-3,5-dithione?
The InChIKey is LJIJCOCWWHDFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S2/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-2H-1,2,4-triazine-3,5-dithione?
6-benzyl-2H-1,2,4-triazine-3,5-dithione has a molecular weight of 235.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2H-1,2,4-triazine-3,5-dithione is sourced from PubChem (CID 3004106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).