N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C19H16N6O5 — CID 55856777

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C19H16N6O5/c26-17(21-19-20-12-23(22-19)9-13-4-2-1-3-5-13)10-24-15-8-14(25(28)29)6-7-16(15)30-11-18(24)27/h1-8,12H,9-11H2,(H,21,22,26)
InChIKeyAUSWRGXDVIJBQM-UHFFFAOYSA-N
MW408.37 g/mol
LogP1.60
Rot. Bonds6

About N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 55856777) has the molecular formula C19H16N6O5 and a molecular weight of 408.37 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID55856777
Molecular FormulaC19H16N6O5
Molecular Weight408.37 g/mol
Exact Mass408.12
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C19H16N6O5/c26-17(21-19-20-12-23(22-19)9-13-4-2-1-3-5-13)10-24-15-8-14(25(28)29)6-7-16(15)30-11-18(24)27/h1-8,12H,9-11H2,(H,21,22,26)
InChIKeyAUSWRGXDVIJBQM-UHFFFAOYSA-N
XLogP1.60
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 32814748
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55985098
N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31837670
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 33042223
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 55856777) is N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1ncn(Cc2ccccc2)n1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is AUSWRGXDVIJBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O5/c26-17(21-19-20-12-23(22-19)9-13-4-2-1-3-5-13)10-24-15-8-14(25(28)29)6-7-16(15)30-11-18(24)27/h1-8,12H,9-11H2,(H,21,22,26).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 408.37 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 55856777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).