6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one

C13H16N4O2 — CID 135652589

IUPAC6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one
SMILESCOCCNc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H16N4O2/c1-19-8-7-14-13-15-12(18)11(16-17-13)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,14,15,17,18)
InChIKeyJKVWWESBQIDJIF-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.81
Rot. Bonds6

About 6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one

6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one (PubChem CID 135652589) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one
PubChem CID135652589
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one
SMILESCOCCNc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H16N4O2/c1-19-8-7-14-13-15-12(18)11(16-17-13)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,14,15,17,18)
InChIKeyJKVWWESBQIDJIF-UHFFFAOYSA-N
XLogP0.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-3-((2-hydroxyethyl)amino)-1,2,4-triazin-5(4H)-one
CID 135515371
3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561187
6-(4-Chlorobenzyl)-3-[(3-methoxypropyl)amino]-1,2,4-triazin-5-ol
CID 135651868
6-benzyl-3-(cyclohexylamino)-1,2,4-triazin-5(4H)-one
CID 135510453
3-(allylamino)-6-[(p-fluorophenyl)methyl]-1,2,4-triazin-5(4H)-one
CID 135561173
3-(allylamino)-6-(4-isopropylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135561172
6-(4-Chlorobenzyl)-3-[(2-hydroxyethyl)amino]-1,2,4-triazin-5-ol
CID 135651901
6-methyl-3-[(2-phenylethyl)amino]-1,2,4-triazin-5(4H)-one
CID 135449193
6-(4-Chlorobenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135651869
3-(morpholin-4-yl)-6-[4-(propan-2-yl)benzyl]-1,2,4-triazin-5(4H)-one
CID 135561216
3-(cyclopentylamino)-6-(4-isopropylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135561123
3-(2-morpholin-4-ylethylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561235

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one (CID 135652589) is 6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one is COCCNc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is JKVWWESBQIDJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-19-8-7-14-13-15-12(18)11(16-17-13)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,14,15,17,18).
What are the key properties of 6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one?
6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 260.30 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135652589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).