2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide

C19H20N6O2 — CID 56692101

IUPAC2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1cccnc1
InChIInChI=1S/C19H20N6O2/c1-13(15-8-5-9-20-12-15)22-24-18(26)11-16-19(27)25-23-17(21-16)10-14-6-3-2-4-7-14/h2-9,12,16H,10-11H2,1H3,(H,21,23)(H,24,26)(H,25,27)/b22-13+
InChIKeyFZUOYLAUTIBBKG-LPYMAVHISA-N
MW364.41 g/mol
LogP0.96
Rot. Bonds6

About 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide

2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide (PubChem CID 56692101) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide
PubChem CID56692101
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1cccnc1
InChIInChI=1S/C19H20N6O2/c1-13(15-8-5-9-20-12-15)22-24-18(26)11-16-19(27)25-23-17(21-16)10-14-6-3-2-4-7-14/h2-9,12,16H,10-11H2,1H3,(H,21,23)(H,24,26)(H,25,27)/b22-13+
InChIKeyFZUOYLAUTIBBKG-LPYMAVHISA-N
XLogP0.96
TPSA107.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide?
The IUPAC name of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide (CID 56692101) is 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide.
What is the SMILES notation for 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide?
The canonical SMILES for 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide is C/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1cccnc1.
What is the InChIKey of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide?
The InChIKey is FZUOYLAUTIBBKG-LPYMAVHISA-N. The full InChI is InChI=1S/C19H20N6O2/c1-13(15-8-5-9-20-12-15)22-24-18(26)11-16-19(27)25-23-17(21-16)10-14-6-3-2-4-7-14/h2-9,12,16H,10-11H2,1H3,(H,21,23)(H,24,26)(H,25,27)/b22-13+.
What are the key properties of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide?
2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide has a molecular weight of 364.41 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide is sourced from PubChem (CID 56692101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).