N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C12H12N6O5 — CID 135549793

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2cncn2)c1O
InChIInChI=1S/C12H12N6O5/c1-23-10-3-9(18(21)22)2-8(12(10)20)4-14-16-11(19)5-17-7-13-6-15-17/h2-4,6-7,20H,5H2,1H3,(H,16,19)/b14-4+
InChIKeyLTLSMCTUUZSNMM-LNKIKWGQSA-N
MW320.27 g/mol
LogP0.05
Rot. Bonds6

About N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 135549793) has the molecular formula C12H12N6O5 and a molecular weight of 320.27 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID135549793
Molecular FormulaC12H12N6O5
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2cncn2)c1O
InChIInChI=1S/C12H12N6O5/c1-23-10-3-9(18(21)22)2-8(12(10)20)4-14-16-11(19)5-17-7-13-6-15-17/h2-4,6-7,20H,5H2,1H3,(H,16,19)/b14-4+
InChIKeyLTLSMCTUUZSNMM-LNKIKWGQSA-N
XLogP0.05
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135650573
N'-[(5-methoxy-3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-(1,2,4-triazol-1-yl)acetohydrazide
CID 3438565
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 3384901
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 135938369
N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]-2-(3-nitro-1H-1,2,4-triazol-1-YL)acetohydrazide
CID 135588582
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 135682502
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136919391
2-(5-aminotetrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 136006259
2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 136657061
2-(5-amino-1H-tetrazol-1-yl)-N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)acetohydrazide
CID 3423248
1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3429506
2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 3622210

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 135549793) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2cncn2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is LTLSMCTUUZSNMM-LNKIKWGQSA-N. The full InChI is InChI=1S/C12H12N6O5/c1-23-10-3-9(18(21)22)2-8(12(10)20)4-14-16-11(19)5-17-7-13-6-15-17/h2-4,6-7,20H,5H2,1H3,(H,16,19)/b14-4+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 320.27 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 135549793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).