4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile

C20H15F5N4O — CID 58244292

IUPAC4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
SMILESCn1c(-c2ccc(C#N)cc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(F)cc1F
InChIInChI=1S/C20H15F5N4O/c1-19(2,30-16-7-5-12(21)9-15(16)22)18-28-27-17(29(18)3)13-6-4-11(10-26)8-14(13)20(23,24)25/h4-9H,1-3H3
InChIKeyJMOKVYQOITVMBN-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.96
Rot. Bonds4

About 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile

4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 58244292) has the molecular formula C20H15F5N4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID58244292
Molecular FormulaC20H15F5N4O
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
SMILESCn1c(-c2ccc(C#N)cc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(F)cc1F
InChIInChI=1S/C20H15F5N4O/c1-19(2,30-16-7-5-12(21)9-15(16)22)18-28-27-17(29(18)3)13-6-4-11(10-26)8-14(13)20(23,24)25/h4-9H,1-3H3
InChIKeyJMOKVYQOITVMBN-UHFFFAOYSA-N
XLogP4.96
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 58243979
2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
CID 58243975
4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
CID 58243695
3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole
CID 58243544
4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile
CID 58244154
5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58244205
5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid
CID 58244031
2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride
CID 87241306
3-(4-chloro-2-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243839
2-(2,4-difluorophenoxy)-2-methylpropanenitrile
CID 57467467
2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
CID 58243982
5-chloro-N-cyclopropyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide;hydrochloride
CID 67024346

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile (CID 58244292) is 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile is Cn1c(-c2ccc(C#N)cc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(F)cc1F.
What is the InChIKey of 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is JMOKVYQOITVMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O/c1-19(2,30-16-7-5-12(21)9-15(16)22)18-28-27-17(29(18)3)13-6-4-11(10-26)8-14(13)20(23,24)25/h4-9H,1-3H3.
What are the key properties of 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile?
4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 422.36 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58244292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).