N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C14H14N6O4 — CID 136662942

IUPACN-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESC=CCc1cccc(/C=N\NC(=O)Cn2cnc([N+](=O)[O-])n2)c1O
InChIInChI=1S/C14H14N6O4/c1-2-4-10-5-3-6-11(13(10)22)7-16-17-12(21)8-19-9-15-14(18-19)20(23)24/h2-3,5-7,9,22H,1,4,8H2,(H,17,21)/b16-7-
InChIKeyLVUAABPXELBFPS-APSNUPSMSA-N
MW330.30 g/mol
LogP0.77
Rot. Bonds7

About N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 136662942) has the molecular formula C14H14N6O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID136662942
Molecular FormulaC14H14N6O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC NameN-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESC=CCc1cccc(/C=N\NC(=O)Cn2cnc([N+](=O)[O-])n2)c1O
InChIInChI=1S/C14H14N6O4/c1-2-4-10-5-3-6-11(13(10)22)7-16-17-12(21)8-19-9-15-14(18-19)20(23)24/h2-3,5-7,9,22H,1,4,8H2,(H,17,21)/b16-7-
InChIKeyLVUAABPXELBFPS-APSNUPSMSA-N
XLogP0.77
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 135682502
N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5204604
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
CID 7348324
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
CID 936942
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide
CID 136663059
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136713317
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136919391
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 7347003
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
2-(4-benzoylpiperazin-1-yl)-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013176
2-anilino-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135490294
2-(4-ethylphenoxy)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135698892

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 136662942) is N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is C=CCc1cccc(/C=N\NC(=O)Cn2cnc([N+](=O)[O-])n2)c1O.
What is the InChIKey of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is LVUAABPXELBFPS-APSNUPSMSA-N. The full InChI is InChI=1S/C14H14N6O4/c1-2-4-10-5-3-6-11(13(10)22)7-16-17-12(21)8-19-9-15-14(18-19)20(23)24/h2-3,5-7,9,22H,1,4,8H2,(H,17,21)/b16-7-.
What are the key properties of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 330.30 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 136662942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).