4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one

C11H12N4OS — CID 7196680

IUPAC4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccccc2)n(N)c1=O
InChIInChI=1S/C11H12N4OS/c1-8-10(16)15(12)11(14-13-8)17-7-9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
InChIKeyXHLVKJHBNALSPP-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.95
Rot. Bonds3

About 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one

4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one (PubChem CID 7196680) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one
PubChem CID7196680
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccccc2)n(N)c1=O
InChIInChI=1S/C11H12N4OS/c1-8-10(16)15(12)11(14-13-8)17-7-9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
InChIKeyXHLVKJHBNALSPP-UHFFFAOYSA-N
XLogP0.95
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one (CID 7196680) is 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one is Cc1nnc(SCc2ccccc2)n(N)c1=O.
What is the InChIKey of 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one?
The InChIKey is XHLVKJHBNALSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-8-10(16)15(12)11(14-13-8)17-7-9-5-3-2-4-6-9/h2-6H,7,12H2,1H3.
What are the key properties of 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one?
4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one has a molecular weight of 248.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 7196680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).