4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one

C12H14N4OS — CID 7196696

IUPAC4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CSc2nnc(C)c(=O)n2N)cc1
InChIInChI=1S/C12H14N4OS/c1-8-3-5-10(6-4-8)7-18-12-15-14-9(2)11(17)16(12)13/h3-6H,7,13H2,1-2H3
InChIKeyTUFALEFVEZCSFM-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.26
Rot. Bonds3

About 4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one

4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 7196696) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID7196696
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CSc2nnc(C)c(=O)n2N)cc1
InChIInChI=1S/C12H14N4OS/c1-8-3-5-10(6-4-8)7-18-12-15-14-9(2)11(17)16(12)13/h3-6H,7,13H2,1-2H3
InChIKeyTUFALEFVEZCSFM-UHFFFAOYSA-N
XLogP1.26
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one (CID 7196696) is 4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one is Cc1ccc(CSc2nnc(C)c(=O)n2N)cc1.
What is the InChIKey of 4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is TUFALEFVEZCSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-3-5-10(6-4-8)7-18-12-15-14-9(2)11(17)16(12)13/h3-6H,7,13H2,1-2H3.
What are the key properties of 4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 262.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 7196696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).