[2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate

C12H12N4O4 — CID 3707449

IUPAC[2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate
SMILESCC(=O)OC(C[N+](=O)[O-])c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H12N4O4/c1-9(17)20-12(8-15(18)19)11-7-13-16(14-11)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3
InChIKeyJXYMYNUNOUTWCB-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.15
Rot. Bonds5

About [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate

[2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate (PubChem CID 3707449) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate
PubChem CID3707449
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name[2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate
SMILESCC(=O)OC(C[N+](=O)[O-])c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H12N4O4/c1-9(17)20-12(8-15(18)19)11-7-13-16(14-11)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3
InChIKeyJXYMYNUNOUTWCB-UHFFFAOYSA-N
XLogP1.15
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate?
The IUPAC name of [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate (CID 3707449) is [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate.
What is the SMILES notation for [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate?
The canonical SMILES for [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate is CC(=O)OC(C[N+](=O)[O-])c1cnn(-c2ccccc2)n1.
What is the InChIKey of [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate?
The InChIKey is JXYMYNUNOUTWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-9(17)20-12(8-15(18)19)11-7-13-16(14-11)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3.
What are the key properties of [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate?
[2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate has a molecular weight of 276.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-1-(2-phenyltriazol-4-yl)ethyl] acetate is sourced from PubChem (CID 3707449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).