methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate

C11H11N3O4S — CID 135831438

IUPACmethyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(C)c(=O)[nH]2)o1
InChIInChI=1S/C11H11N3O4S/c1-6-9(15)12-11(14-13-6)19-5-7-3-4-8(18-7)10(16)17-2/h3-4H,5H2,1-2H3,(H,12,14,15)
InChIKeyAXSDDYREEAUWFG-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.15
Rot. Bonds4

About methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 135831438) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID135831438
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Namemethyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(C)c(=O)[nH]2)o1
InChIInChI=1S/C11H11N3O4S/c1-6-9(15)12-11(14-13-6)19-5-7-3-4-8(18-7)10(16)17-2/h3-4H,5H2,1-2H3,(H,12,14,15)
InChIKeyAXSDDYREEAUWFG-UHFFFAOYSA-N
XLogP1.15
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 135831438) is methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(C)c(=O)[nH]2)o1.
What is the InChIKey of methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is AXSDDYREEAUWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-6-9(15)12-11(14-13-6)19-5-7-3-4-8(18-7)10(16)17-2/h3-4H,5H2,1-2H3,(H,12,14,15).
What are the key properties of methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 281.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 135831438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).