1-(4-fluorophenyl)-3-nitro-1,2,4-triazole

C8H5FN4O2 — CID 134589646

IUPAC1-(4-fluorophenyl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(-c2ccc(F)cc2)n1
InChIInChI=1S/C8H5FN4O2/c9-6-1-3-7(4-2-6)12-5-10-8(11-12)13(14)15/h1-5H
InChIKeyZZQHIHAVMWXWCU-UHFFFAOYSA-N
MW208.15 g/mol
LogP1.31
Rot. Bonds2

About 1-(4-fluorophenyl)-3-nitro-1,2,4-triazole

1-(4-fluorophenyl)-3-nitro-1,2,4-triazole (PubChem CID 134589646) has the molecular formula C8H5FN4O2 and a molecular weight of 208.15 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-nitro-1,2,4-triazole
PubChem CID134589646
Molecular FormulaC8H5FN4O2
Molecular Weight208.15 g/mol
Exact Mass208.04
IUPAC Name1-(4-fluorophenyl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(-c2ccc(F)cc2)n1
InChIInChI=1S/C8H5FN4O2/c9-6-1-3-7(4-2-6)12-5-10-8(11-12)13(14)15/h1-5H
InChIKeyZZQHIHAVMWXWCU-UHFFFAOYSA-N
XLogP1.31
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 51.31
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-(4-fluorophenyl)-3-nitro-1,2,4-triazole?
The IUPAC name of 1-(4-fluorophenyl)-3-nitro-1,2,4-triazole (CID 134589646) is 1-(4-fluorophenyl)-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-(4-fluorophenyl)-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-nitro-1,2,4-triazole?
The InChIKey is ZZQHIHAVMWXWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN4O2/c9-6-1-3-7(4-2-6)12-5-10-8(11-12)13(14)15/h1-5H.
What are the key properties of 1-(4-fluorophenyl)-3-nitro-1,2,4-triazole?
1-(4-fluorophenyl)-3-nitro-1,2,4-triazole has a molecular weight of 208.15 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-nitro-1,2,4-triazole is sourced from PubChem (CID 134589646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).