1-[(2-fluoro-4-nitrophenyl)methyl]triazole

C9H7FN4O2 — CID 86816515

IUPAC1-[(2-fluoro-4-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1ccc(Cn2ccnn2)c(F)c1
InChIInChI=1S/C9H7FN4O2/c10-9-5-8(14(15)16)2-1-7(9)6-13-4-3-11-12-13/h1-5H,6H2
InChIKeyUBJWYRQOGQONSR-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.37
Rot. Bonds3

About 1-[(2-fluoro-4-nitrophenyl)methyl]triazole

1-[(2-fluoro-4-nitrophenyl)methyl]triazole (PubChem CID 86816515) has the molecular formula C9H7FN4O2 and a molecular weight of 222.18 g/mol. Its IUPAC name is 1-[(2-fluoro-4-nitrophenyl)methyl]triazole.

Molecular Properties

Compound Name1-[(2-fluoro-4-nitrophenyl)methyl]triazole
PubChem CID86816515
Molecular FormulaC9H7FN4O2
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Name1-[(2-fluoro-4-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1ccc(Cn2ccnn2)c(F)c1
InChIInChI=1S/C9H7FN4O2/c10-9-5-8(14(15)16)2-1-7(9)6-13-4-3-11-12-13/h1-5H,6H2
InChIKeyUBJWYRQOGQONSR-UHFFFAOYSA-N
XLogP1.37
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.37
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 1-[(2-fluoro-4-nitrophenyl)methyl]triazole?
The IUPAC name of 1-[(2-fluoro-4-nitrophenyl)methyl]triazole (CID 86816515) is 1-[(2-fluoro-4-nitrophenyl)methyl]triazole.
What is the SMILES notation for 1-[(2-fluoro-4-nitrophenyl)methyl]triazole?
The canonical SMILES for 1-[(2-fluoro-4-nitrophenyl)methyl]triazole is O=[N+]([O-])c1ccc(Cn2ccnn2)c(F)c1.
What is the InChIKey of 1-[(2-fluoro-4-nitrophenyl)methyl]triazole?
The InChIKey is UBJWYRQOGQONSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2/c10-9-5-8(14(15)16)2-1-7(9)6-13-4-3-11-12-13/h1-5H,6H2.
What are the key properties of 1-[(2-fluoro-4-nitrophenyl)methyl]triazole?
1-[(2-fluoro-4-nitrophenyl)methyl]triazole has a molecular weight of 222.18 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-nitrophenyl)methyl]triazole is sourced from PubChem (CID 86816515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).