5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole

C18H13F6N3O2 — CID 1473122

IUPAC5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole
SMILESFC(F)(F)COc1ccc(OCC(F)(F)F)c(-c2ncnn2-c2ccccc2)c1
InChIInChI=1S/C18H13F6N3O2/c19-17(20,21)9-28-13-6-7-15(29-10-18(22,23)24)14(8-13)16-25-11-26-27(16)12-4-2-1-3-5-12/h1-8,11H,9-10H2
InChIKeyZVBHHDFVFKOEHD-UHFFFAOYSA-N
MW417.31 g/mol
LogP4.82
Rot. Bonds6

About 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole

5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole (PubChem CID 1473122) has the molecular formula C18H13F6N3O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole
PubChem CID1473122
Molecular FormulaC18H13F6N3O2
Molecular Weight417.31 g/mol
Exact Mass417.09
IUPAC Name5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole
SMILESFC(F)(F)COc1ccc(OCC(F)(F)F)c(-c2ncnn2-c2ccccc2)c1
InChIInChI=1S/C18H13F6N3O2/c19-17(20,21)9-28-13-6-7-15(29-10-18(22,23)24)14(8-13)16-25-11-26-27(16)12-4-2-1-3-5-12/h1-8,11H,9-10H2
InChIKeyZVBHHDFVFKOEHD-UHFFFAOYSA-N
XLogP4.82
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-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 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole?
The IUPAC name of 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole (CID 1473122) is 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole?
The canonical SMILES for 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole is FC(F)(F)COc1ccc(OCC(F)(F)F)c(-c2ncnn2-c2ccccc2)c1.
What is the InChIKey of 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole?
The InChIKey is ZVBHHDFVFKOEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O2/c19-17(20,21)9-28-13-6-7-15(29-10-18(22,23)24)14(8-13)16-25-11-26-27(16)12-4-2-1-3-5-12/h1-8,11H,9-10H2.
What are the key properties of 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole?
5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole has a molecular weight of 417.31 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 1473122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).