3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole

C14H9FN4O2 — CID 115393274

IUPAC3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(F)cc(-c2nncn2-c2ccccc2)c1
InChIInChI=1S/C14H9FN4O2/c15-11-6-10(7-13(8-11)19(20)21)14-17-16-9-18(14)12-4-2-1-3-5-12/h1-9H
InChIKeyCMNPIBLFLHZJKV-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.98
Rot. Bonds3

About 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole

3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 115393274) has the molecular formula C14H9FN4O2 and a molecular weight of 284.25 g/mol. Its IUPAC name is 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole
PubChem CID115393274
Molecular FormulaC14H9FN4O2
Molecular Weight284.25 g/mol
Exact Mass284.07
IUPAC Name3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(F)cc(-c2nncn2-c2ccccc2)c1
InChIInChI=1S/C14H9FN4O2/c15-11-6-10(7-13(8-11)19(20)21)14-17-16-9-18(14)12-4-2-1-3-5-12/h1-9H
InChIKeyCMNPIBLFLHZJKV-UHFFFAOYSA-N
XLogP2.98
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole with MolForge

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

Launch Full Analysis

Related Compounds

3-(3,4-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115393413
3-(3,5-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115393385
(3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone
CID 163853349
3-(5-chloro-2-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 115393449
2-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 106754498
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
3-(chloromethyl)-4-ethyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 113302056
3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 115399376
1-(3,5-dichlorophenyl)-3-fluoro-5-nitrobenzene
CID 134623777
3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398890
3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
CID 115394625
N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4780526

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole (CID 115393274) is 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole is O=[N+]([O-])c1cc(F)cc(-c2nncn2-c2ccccc2)c1.
What is the InChIKey of 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is CMNPIBLFLHZJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O2/c15-11-6-10(7-13(8-11)19(20)21)14-17-16-9-18(14)12-4-2-1-3-5-12/h1-9H.
What are the key properties of 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole?
3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 284.25 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 115393274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).