(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate

C15H13N3O4S — CID 7253913

IUPAC(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate
SMILESCSc1nnc(C)c(=O)n1COC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H13N3O4S/c1-9-13(19)18(15(23-2)17-16-9)8-21-14(20)12-7-10-5-3-4-6-11(10)22-12/h3-7H,8H2,1-2H3
InChIKeyNOUACKTVOMFMFC-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.23
Rot. Bonds4

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

(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate (PubChem CID 7253913) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate
PubChem CID7253913
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate
SMILESCSc1nnc(C)c(=O)n1COC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H13N3O4S/c1-9-13(19)18(15(23-2)17-16-9)8-21-14(20)12-7-10-5-3-4-6-11(10)22-12/h3-7H,8H2,1-2H3
InChIKeyNOUACKTVOMFMFC-UHFFFAOYSA-N
XLogP2.23
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate with MolForge

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Related Compounds

(Dimethylamino)methyl 1-benzofuran-2-carboxylate
CID 175170292
Ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2419467
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 2667008
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzofuran-2-carboxylate
CID 7193674
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzofuran-2-carboxylate
CID 7284188
(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-benzofuran-2-carboxylate
CID 8289208
1-Benzofuran-2-ylmethyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 33743732
Ethyl 3-[(1-ethyl-4-oxopyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 56327516

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate?
The IUPAC name of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate (CID 7253913) is (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate.
What is the SMILES notation for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate?
The canonical SMILES for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate is CSc1nnc(C)c(=O)n1COC(=O)c1cc2ccccc2o1.
What is the InChIKey of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate?
The InChIKey is NOUACKTVOMFMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-9-13(19)18(15(23-2)17-16-9)8-21-14(20)12-7-10-5-3-4-6-11(10)22-12/h3-7H,8H2,1-2H3.
What are the key properties of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate?
(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 1-benzofuran-2-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7253913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).