N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H12N6O4 — CID 136508925

IUPACN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccc(O)cc1
InChIInChI=1S/C12H12N6O4/c1-8(9-2-4-10(19)5-3-9)14-15-11(20)6-17-7-13-12(16-17)18(21)22/h2-5,7,19H,6H2,1H3,(H,15,20)/b14-8+
InChIKeySJFBFKVSRLNJHX-RIYZIHGNSA-N
MW304.27 g/mol
LogP0.43
Rot. Bonds5

About N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 136508925) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID136508925
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC NameN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccc(O)cc1
InChIInChI=1S/C12H12N6O4/c1-8(9-2-4-10(19)5-3-9)14-15-11(20)6-17-7-13-12(16-17)18(21)22/h2-5,7,19H,6H2,1H3,(H,15,20)/b14-8+
InChIKeySJFBFKVSRLNJHX-RIYZIHGNSA-N
XLogP0.43
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 136508925) is N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is C/C(=N\NC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccc(O)cc1.
What is the InChIKey of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is SJFBFKVSRLNJHX-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H12N6O4/c1-8(9-2-4-10(19)5-3-9)14-15-11(20)6-17-7-13-12(16-17)18(21)22/h2-5,7,19H,6H2,1H3,(H,15,20)/b14-8+.
What are the key properties of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 304.27 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 136508925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).