N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C16H11FN6O6 — CID 3111025

IUPACN-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN6O6/c17-10-1-3-13(4-2-10)29-14-6-11(5-12(7-14)22(25)26)19-15(24)8-21-9-18-16(20-21)23(27)28/h1-7,9H,8H2,(H,19,24)
InChIKeyJGORKPUVPZFESI-UHFFFAOYSA-N
MW402.30 g/mol
LogP2.66
Rot. Bonds7

About N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 3111025) has the molecular formula C16H11FN6O6 and a molecular weight of 402.30 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID3111025
Molecular FormulaC16H11FN6O6
Molecular Weight402.30 g/mol
Exact Mass402.07
IUPAC NameN-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN6O6/c17-10-1-3-13(4-2-10)29-14-6-11(5-12(7-14)22(25)26)19-15(24)8-21-9-18-16(20-21)23(27)28/h1-7,9H,8H2,(H,19,24)
InChIKeyJGORKPUVPZFESI-UHFFFAOYSA-N
XLogP2.66
TPSA155.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide 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 N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 3111025) is N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is JGORKPUVPZFESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6O6/c17-10-1-3-13(4-2-10)29-14-6-11(5-12(7-14)22(25)26)19-15(24)8-21-9-18-16(20-21)23(27)28/h1-7,9H,8H2,(H,19,24).
What are the key properties of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 402.30 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 3111025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).