2-(2-chloro-5-fluoro-4-nitrophenyl)triazole

C8H4ClFN4O2 — CID 134610430

IUPAC2-(2-chloro-5-fluoro-4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cc(Cl)c(-n2nccn2)cc1F
InChIInChI=1S/C8H4ClFN4O2/c9-5-3-8(14(15)16)6(10)4-7(5)13-11-1-2-12-13/h1-4H
InChIKeyRQBFGPRCKSNNCG-UHFFFAOYSA-N
MW242.60 g/mol
LogP1.97
Rot. Bonds2

About 2-(2-chloro-5-fluoro-4-nitrophenyl)triazole

2-(2-chloro-5-fluoro-4-nitrophenyl)triazole (PubChem CID 134610430) has the molecular formula C8H4ClFN4O2 and a molecular weight of 242.60 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoro-4-nitrophenyl)triazole.

Molecular Properties

Compound Name2-(2-chloro-5-fluoro-4-nitrophenyl)triazole
PubChem CID134610430
Molecular FormulaC8H4ClFN4O2
Molecular Weight242.60 g/mol
Exact Mass242.00
IUPAC Name2-(2-chloro-5-fluoro-4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cc(Cl)c(-n2nccn2)cc1F
InChIInChI=1S/C8H4ClFN4O2/c9-5-3-8(14(15)16)6(10)4-7(5)13-11-1-2-12-13/h1-4H
InChIKeyRQBFGPRCKSNNCG-UHFFFAOYSA-N
XLogP1.97
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.60
LogP ≤ 51.97
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-(2-chloro-5-fluoro-4-nitrophenyl)triazole?
The IUPAC name of 2-(2-chloro-5-fluoro-4-nitrophenyl)triazole (CID 134610430) is 2-(2-chloro-5-fluoro-4-nitrophenyl)triazole.
What is the SMILES notation for 2-(2-chloro-5-fluoro-4-nitrophenyl)triazole?
The canonical SMILES for 2-(2-chloro-5-fluoro-4-nitrophenyl)triazole is O=[N+]([O-])c1cc(Cl)c(-n2nccn2)cc1F.
What is the InChIKey of 2-(2-chloro-5-fluoro-4-nitrophenyl)triazole?
The InChIKey is RQBFGPRCKSNNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFN4O2/c9-5-3-8(14(15)16)6(10)4-7(5)13-11-1-2-12-13/h1-4H.
What are the key properties of 2-(2-chloro-5-fluoro-4-nitrophenyl)triazole?
2-(2-chloro-5-fluoro-4-nitrophenyl)triazole has a molecular weight of 242.60 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoro-4-nitrophenyl)triazole is sourced from PubChem (CID 134610430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).