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

C20H17F3N4O — CID 58243975

IUPAC2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccccc1C#N
InChIInChI=1S/C20H17F3N4O/c1-19(2,28-16-11-7-4-8-13(16)12-24)18-26-25-17(27(18)3)14-9-5-6-10-15(14)20(21,22)23/h4-11H,1-3H3
InChIKeyMFLVIZTVRBYLLF-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.69
Rot. Bonds4

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

2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile (PubChem CID 58243975) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
PubChem CID58243975
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccccc1C#N
InChIInChI=1S/C20H17F3N4O/c1-19(2,28-16-11-7-4-8-13(16)12-24)18-26-25-17(27(18)3)14-9-5-6-10-15(14)20(21,22)23/h4-11H,1-3H3
InChIKeyMFLVIZTVRBYLLF-UHFFFAOYSA-N
XLogP4.69
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]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-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]pyridine-2-carbonitrile
CID 58244123
3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 58243979
N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide
CID 58244040
5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid
CID 58244031
4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
CID 58244292
5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 150582152
5-[5-carbamoyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxamide
CID 58243598
2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
CID 58243982
3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 58244184
3-[[5-methyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoyl]amino]propanoic acid
CID 143921164
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
5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
CID 58243855

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The IUPAC name of 2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile (CID 58243975) is 2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile.
What is the SMILES notation for 2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The canonical SMILES for 2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccccc1C#N.
What is the InChIKey of 2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The InChIKey is MFLVIZTVRBYLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-19(2,28-16-11-7-4-8-13(16)12-24)18-26-25-17(27(18)3)14-9-5-6-10-15(14)20(21,22)23/h4-11H,1-3H3.
What are the key properties of 2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile has a molecular weight of 386.38 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile is sourced from PubChem (CID 58243975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).