2-(3,5-difluoro-4-nitrophenyl)triazole

C8H4F2N4O2 — CID 153498818

IUPAC2-(3,5-difluoro-4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1c(F)cc(-n2nccn2)cc1F
InChIInChI=1S/C8H4F2N4O2/c9-6-3-5(13-11-1-2-12-13)4-7(10)8(6)14(15)16/h1-4H
InChIKeyZVJFGJCVJZNUEE-UHFFFAOYSA-N
MW226.14 g/mol
LogP1.45
Rot. Bonds2

About 2-(3,5-difluoro-4-nitrophenyl)triazole

2-(3,5-difluoro-4-nitrophenyl)triazole (PubChem CID 153498818) has the molecular formula C8H4F2N4O2 and a molecular weight of 226.14 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-nitrophenyl)triazole.

Molecular Properties

Compound Name2-(3,5-difluoro-4-nitrophenyl)triazole
PubChem CID153498818
Molecular FormulaC8H4F2N4O2
Molecular Weight226.14 g/mol
Exact Mass226.03
IUPAC Name2-(3,5-difluoro-4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1c(F)cc(-n2nccn2)cc1F
InChIInChI=1S/C8H4F2N4O2/c9-6-3-5(13-11-1-2-12-13)4-7(10)8(6)14(15)16/h1-4H
InChIKeyZVJFGJCVJZNUEE-UHFFFAOYSA-N
XLogP1.45
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 51.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-nitrophenyl)triazole?
The IUPAC name of 2-(3,5-difluoro-4-nitrophenyl)triazole (CID 153498818) is 2-(3,5-difluoro-4-nitrophenyl)triazole.
What is the SMILES notation for 2-(3,5-difluoro-4-nitrophenyl)triazole?
The canonical SMILES for 2-(3,5-difluoro-4-nitrophenyl)triazole is O=[N+]([O-])c1c(F)cc(-n2nccn2)cc1F.
What is the InChIKey of 2-(3,5-difluoro-4-nitrophenyl)triazole?
The InChIKey is ZVJFGJCVJZNUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N4O2/c9-6-3-5(13-11-1-2-12-13)4-7(10)8(6)14(15)16/h1-4H.
What are the key properties of 2-(3,5-difluoro-4-nitrophenyl)triazole?
2-(3,5-difluoro-4-nitrophenyl)triazole has a molecular weight of 226.14 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-nitrophenyl)triazole is sourced from PubChem (CID 153498818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).