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

C13H16N4OS — CID 7196695

IUPAC4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1ccc(C)c(CSc2nnc(C)c(=O)n2N)c1
InChIInChI=1S/C13H16N4OS/c1-8-4-5-9(2)11(6-8)7-19-13-16-15-10(3)12(18)17(13)14/h4-6H,7,14H2,1-3H3
InChIKeyUACJZQFAVIVPHR-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.57
Rot. Bonds3

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

4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (PubChem CID 7196695) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
PubChem CID7196695
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1ccc(C)c(CSc2nnc(C)c(=O)n2N)c1
InChIInChI=1S/C13H16N4OS/c1-8-4-5-9(2)11(6-8)7-19-13-16-15-10(3)12(18)17(13)14/h4-6H,7,14H2,1-3H3
InChIKeyUACJZQFAVIVPHR-UHFFFAOYSA-N
XLogP1.57
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (CID 7196695) is 4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is Cc1ccc(C)c(CSc2nnc(C)c(=O)n2N)c1.
What is the InChIKey of 4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is UACJZQFAVIVPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-4-5-9(2)11(6-8)7-19-13-16-15-10(3)12(18)17(13)14/h4-6H,7,14H2,1-3H3.
What are the key properties of 4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 276.37 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 7196695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).