(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate

C16H19N3O5S — CID 7253903

IUPAC(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)OCn2c(SC)nnc(C)c2=O)cc1
InChIInChI=1S/C16H19N3O5S/c1-4-22-12-5-7-13(8-6-12)23-9-14(20)24-10-19-15(21)11(2)17-18-16(19)25-3/h5-8H,4,9-10H2,1-3H3
InChIKeyNCSOXGGJANZELG-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.65
Rot. Bonds8

About (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate

(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate (PubChem CID 7253903) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate
PubChem CID7253903
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)OCn2c(SC)nnc(C)c2=O)cc1
InChIInChI=1S/C16H19N3O5S/c1-4-22-12-5-7-13(8-6-12)23-9-14(20)24-10-19-15(21)11(2)17-18-16(19)25-3/h5-8H,4,9-10H2,1-3H3
InChIKeyNCSOXGGJANZELG-UHFFFAOYSA-N
XLogP1.65
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate?
The IUPAC name of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate (CID 7253903) is (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate.
What is the SMILES notation for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate?
The canonical SMILES for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate is CCOc1ccc(OCC(=O)OCn2c(SC)nnc(C)c2=O)cc1.
What is the InChIKey of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate?
The InChIKey is NCSOXGGJANZELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-4-22-12-5-7-13(8-6-12)23-9-14(20)24-10-19-15(21)11(2)17-18-16(19)25-3/h5-8H,4,9-10H2,1-3H3.
What are the key properties of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate?
(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate has a molecular weight of 365.41 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(4-ethoxyphenoxy)acetate is sourced from PubChem (CID 7253903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).