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

C10H9N3OS — CID 135633868

IUPAC3-benzylsulfanyl-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccccc2)[nH]1
InChIInChI=1S/C10H9N3OS/c14-9-6-11-13-10(12-9)15-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13,14)
InChIKeyNWXGZONMDISUET-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.46
Rot. Bonds3

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

3-benzylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135633868) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-benzylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135633868
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name3-benzylsulfanyl-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccccc2)[nH]1
InChIInChI=1S/C10H9N3OS/c14-9-6-11-13-10(12-9)15-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13,14)
InChIKeyNWXGZONMDISUET-UHFFFAOYSA-N
XLogP1.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-benzylsulfanyl-4H-1,2,4-triazin-5-one (CID 135633868) is 3-benzylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-benzylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-benzylsulfanyl-4H-1,2,4-triazin-5-one is O=c1cnnc(SCc2ccccc2)[nH]1.
What is the InChIKey of 3-benzylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is NWXGZONMDISUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c14-9-6-11-13-10(12-9)15-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13,14).
What are the key properties of 3-benzylsulfanyl-4H-1,2,4-triazin-5-one?
3-benzylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 219.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135633868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).