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

C20H20BrN5O2 — CID 3848164

IUPAC2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN5O2/c1-13(15-7-9-16(21)10-8-15)23-25-19(27)12-17-20(28)26-24-18(22-17)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,22,24)(H,25,27)(H,26,28)
InChIKeyQANPRFVSHCYGDP-UHFFFAOYSA-N
MW442.32 g/mol
LogP2.32
Rot. Bonds6

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

2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide (PubChem CID 3848164) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide
PubChem CID3848164
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN5O2/c1-13(15-7-9-16(21)10-8-15)23-25-19(27)12-17-20(28)26-24-18(22-17)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,22,24)(H,25,27)(H,26,28)
InChIKeyQANPRFVSHCYGDP-UHFFFAOYSA-N
XLogP2.32
TPSA94.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(4-bromophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide (CID 3848164) is 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide?
The InChIKey is QANPRFVSHCYGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c1-13(15-7-9-16(21)10-8-15)23-25-19(27)12-17-20(28)26-24-18(22-17)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,22,24)(H,25,27)(H,26,28).
What are the key properties of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide?
2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide has a molecular weight of 442.32 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-[1-(4-bromophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3848164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).