2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide

C19H18N6O4 — CID 5444123

IUPAC2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
SMILESO=C(C[C@H]1N=C(Cc2ccccc2)NNC1=O)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N6O4/c26-18(23-20-12-14-6-8-15(9-7-14)25(28)29)11-16-19(27)24-22-17(21-16)10-13-4-2-1-3-5-13/h1-9,12,16H,10-11H2,(H,21,22)(H,23,26)(H,24,27)/b20-12-/t16-/m1/s1
InChIKeyGCBAOYXQHLMONL-SDLDRHLBSA-N
MW394.39 g/mol
LogP1.08
Rot. Bonds7

About 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide

2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 5444123) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID5444123
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
SMILESO=C(C[C@H]1N=C(Cc2ccccc2)NNC1=O)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N6O4/c26-18(23-20-12-14-6-8-15(9-7-14)25(28)29)11-16-19(27)24-22-17(21-16)10-13-4-2-1-3-5-13/h1-9,12,16H,10-11H2,(H,21,22)(H,23,26)(H,24,27)/b20-12-/t16-/m1/s1
InChIKeyGCBAOYXQHLMONL-SDLDRHLBSA-N
XLogP1.08
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide (CID 5444123) is 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is O=C(C[C@H]1N=C(Cc2ccccc2)NNC1=O)N/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is GCBAOYXQHLMONL-SDLDRHLBSA-N. The full InChI is InChI=1S/C19H18N6O4/c26-18(23-20-12-14-6-8-15(9-7-14)25(28)29)11-16-19(27)24-22-17(21-16)10-13-4-2-1-3-5-13/h1-9,12,16H,10-11H2,(H,21,22)(H,23,26)(H,24,27)/b20-12-/t16-/m1/s1.
What are the key properties of 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 394.39 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 5444123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).