N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide

C12H11N5O5 — CID 5371536

IUPACN-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide
SMILESCC(=O)Nc1nc(=O)c(/C=C/c2ccc([N+](=O)[O-])o2)nn1C
InChIInChI=1S/C12H11N5O5/c1-7(18)13-12-14-11(19)9(15-16(12)2)5-3-8-4-6-10(22-8)17(20)21/h3-6H,1-2H3,(H,13,14,18,19)/b5-3+
InChIKeyTZXFULFPIGWCEQ-HWKANZROSA-N
MW305.25 g/mol
LogP0.81
Rot. Bonds4

About N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide

N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide (PubChem CID 5371536) has the molecular formula C12H11N5O5 and a molecular weight of 305.25 g/mol. Its IUPAC name is N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide
PubChem CID5371536
Molecular FormulaC12H11N5O5
Molecular Weight305.25 g/mol
Exact Mass305.08
IUPAC NameN-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide
SMILESCC(=O)Nc1nc(=O)c(/C=C/c2ccc([N+](=O)[O-])o2)nn1C
InChIInChI=1S/C12H11N5O5/c1-7(18)13-12-14-11(19)9(15-16(12)2)5-3-8-4-6-10(22-8)17(20)21/h3-6H,1-2H3,(H,13,14,18,19)/b5-3+
InChIKeyTZXFULFPIGWCEQ-HWKANZROSA-N
XLogP0.81
TPSA133.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.81
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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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide?
The IUPAC name of N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide (CID 5371536) is N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide.
What is the SMILES notation for N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide?
The canonical SMILES for N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide is CC(=O)Nc1nc(=O)c(/C=C/c2ccc([N+](=O)[O-])o2)nn1C.
What is the InChIKey of N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide?
The InChIKey is TZXFULFPIGWCEQ-HWKANZROSA-N. The full InChI is InChI=1S/C12H11N5O5/c1-7(18)13-12-14-11(19)9(15-16(12)2)5-3-8-4-6-10(22-8)17(20)21/h3-6H,1-2H3,(H,13,14,18,19)/b5-3+.
What are the key properties of N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide?
N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide has a molecular weight of 305.25 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide is sourced from PubChem (CID 5371536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).