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

C8H4F2N4O2 — CID 134589470

IUPAC1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C8H4F2N4O2/c9-6-2-1-5(3-7(6)10)13-4-11-8(12-13)14(15)16/h1-4H
InChIKeyOVTOCZSLAOSLSZ-UHFFFAOYSA-N
MW226.14 g/mol
LogP1.45
Rot. Bonds2

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

1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole (PubChem CID 134589470) has the molecular formula C8H4F2N4O2 and a molecular weight of 226.14 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole
PubChem CID134589470
Molecular FormulaC8H4F2N4O2
Molecular Weight226.14 g/mol
Exact Mass226.03
IUPAC Name1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C8H4F2N4O2/c9-6-2-1-5(3-7(6)10)13-4-11-8(12-13)14(15)16/h1-4H
InChIKeyOVTOCZSLAOSLSZ-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'}

Analyze 1-(3,4-difluorophenyl)-3-nitro-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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole?
The IUPAC name of 1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole (CID 134589470) is 1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole?
The InChIKey is OVTOCZSLAOSLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N4O2/c9-6-2-1-5(3-7(6)10)13-4-11-8(12-13)14(15)16/h1-4H.
What are the key properties of 1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole?
1-(3,4-difluorophenyl)-3-nitro-1,2,4-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 1-(3,4-difluorophenyl)-3-nitro-1,2,4-triazole is sourced from PubChem (CID 134589470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).