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

C18H18N4O3 — CID 135460471

IUPAC3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(Nc3ccccc3OC)[nH]c2=O)cc1
InChIInChI=1S/C18H18N4O3/c1-24-13-9-7-12(8-10-13)11-15-17(23)20-18(22-21-15)19-14-5-3-4-6-16(14)25-2/h3-10H,11H2,1-2H3,(H2,19,20,22,23)
InChIKeyLECRLMVAJGGRGL-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.52
Rot. Bonds6

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

3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135460471) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135460471
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(Nc3ccccc3OC)[nH]c2=O)cc1
InChIInChI=1S/C18H18N4O3/c1-24-13-9-7-12(8-10-13)11-15-17(23)20-18(22-21-15)19-14-5-3-4-6-16(14)25-2/h3-10H,11H2,1-2H3,(H2,19,20,22,23)
InChIKeyLECRLMVAJGGRGL-UHFFFAOYSA-N
XLogP2.52
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135460471) is 3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(Nc3ccccc3OC)[nH]c2=O)cc1.
What is the InChIKey of 3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is LECRLMVAJGGRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-24-13-9-7-12(8-10-13)11-15-17(23)20-18(22-21-15)19-14-5-3-4-6-16(14)25-2/h3-10H,11H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 338.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135460471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).