1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole

C9H5F3N4O2 — CID 751804

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)6-1-2-7(8(3-6)16(17)18)15-5-13-4-14-15/h1-5H
InChIKeyKZMGWGNOCPTZDA-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.19
Rot. Bonds2

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole

1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 751804) has the molecular formula C9H5F3N4O2 and a molecular weight of 258.16 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID751804
Molecular FormulaC9H5F3N4O2
Molecular Weight258.16 g/mol
Exact Mass258.04
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)6-1-2-7(8(3-6)16(17)18)15-5-13-4-14-15/h1-5H
InChIKeyKZMGWGNOCPTZDA-UHFFFAOYSA-N
XLogP2.19
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.19
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-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 751804) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is KZMGWGNOCPTZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2/c10-9(11,12)6-1-2-7(8(3-6)16(17)18)15-5-13-4-14-15/h1-5H.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole?
1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 258.16 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 751804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).