5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one

C11H12N4O2 — CID 2791388

IUPAC5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1ccc(Nc2nc(=O)[nH]nc2C)cc1
InChIInChI=1S/C11H12N4O2/c1-7-10(13-11(16)15-14-7)12-8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,12,13,15,16)
InChIKeyLLJYMWURATYZSP-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.23
Rot. Bonds3

About 5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one

5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 2791388) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID2791388
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1ccc(Nc2nc(=O)[nH]nc2C)cc1
InChIInChI=1S/C11H12N4O2/c1-7-10(13-11(16)15-14-7)12-8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,12,13,15,16)
InChIKeyLLJYMWURATYZSP-UHFFFAOYSA-N
XLogP1.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one (CID 2791388) is 5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one is COc1ccc(Nc2nc(=O)[nH]nc2C)cc1.
What is the InChIKey of 5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is LLJYMWURATYZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7-10(13-11(16)15-14-7)12-8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,12,13,15,16).
What are the key properties of 5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one?
5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 232.24 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyanilino)-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 2791388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).