3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

C15H9F3N4O3 — CID 59272740

IUPAC3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(-c3cccc(OC(F)(F)F)c3)n2)c1
InChIInChI=1S/C15H9F3N4O3/c16-15(17,18)25-12-6-2-4-10(8-12)14-19-13(20-21-14)9-3-1-5-11(7-9)22(23)24/h1-8H,(H,19,20,21)
InChIKeyAEIJSYBVIGZIFK-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.95
Rot. Bonds4

About 3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole (PubChem CID 59272740) has the molecular formula C15H9F3N4O3 and a molecular weight of 350.26 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
PubChem CID59272740
Molecular FormulaC15H9F3N4O3
Molecular Weight350.26 g/mol
Exact Mass350.06
IUPAC Name3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(-c3cccc(OC(F)(F)F)c3)n2)c1
InChIInChI=1S/C15H9F3N4O3/c16-15(17,18)25-12-6-2-4-10(8-12)14-19-13(20-21-14)9-3-1-5-11(7-9)22(23)24/h1-8H,(H,19,20,21)
InChIKeyAEIJSYBVIGZIFK-UHFFFAOYSA-N
XLogP3.95
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole (CID 59272740) is 3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole is O=[N+]([O-])c1cccc(-c2n[nH]c(-c3cccc(OC(F)(F)F)c3)n2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole?
The InChIKey is AEIJSYBVIGZIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O3/c16-15(17,18)25-12-6-2-4-10(8-12)14-19-13(20-21-14)9-3-1-5-11(7-9)22(23)24/h1-8H,(H,19,20,21).
What are the key properties of 3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole?
3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole has a molecular weight of 350.26 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 59272740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).