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

C13H16N4O2S — CID 4260780

IUPAC4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1ccc(OCCSc2nnc(C)c(=O)n2N)cc1
InChIInChI=1S/C13H16N4O2S/c1-9-3-5-11(6-4-9)19-7-8-20-13-16-15-10(2)12(18)17(13)14/h3-6H,7-8,14H2,1-2H3
InChIKeyBDJPMNVSQCKEKH-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.14
Rot. Bonds5

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

4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 4260780) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one
PubChem CID4260780
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1ccc(OCCSc2nnc(C)c(=O)n2N)cc1
InChIInChI=1S/C13H16N4O2S/c1-9-3-5-11(6-4-9)19-7-8-20-13-16-15-10(2)12(18)17(13)14/h3-6H,7-8,14H2,1-2H3
InChIKeyBDJPMNVSQCKEKH-UHFFFAOYSA-N
XLogP1.14
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one (CID 4260780) is 4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one is Cc1ccc(OCCSc2nnc(C)c(=O)n2N)cc1.
What is the InChIKey of 4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is BDJPMNVSQCKEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-3-5-11(6-4-9)19-7-8-20-13-16-15-10(2)12(18)17(13)14/h3-6H,7-8,14H2,1-2H3.
What are the key properties of 4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one?
4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 292.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 4260780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).