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

C20H16F4N4O — CID 58243519

IUPAC2-fluoro-4-[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)Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C20H16F4N4O/c1-19(2,29-13-9-8-12(11-25)16(21)10-13)18-27-26-17(28(18)3)14-6-4-5-7-15(14)20(22,23)24/h4-10H,1-3H3
InChIKeyFBMPOFBYNCULOS-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.83
Rot. Bonds4

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

2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile (PubChem CID 58243519) has the molecular formula C20H16F4N4O and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
PubChem CID58243519
Molecular FormulaC20H16F4N4O
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name2-fluoro-4-[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)Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C20H16F4N4O/c1-19(2,29-13-9-8-12(11-25)16(21)10-13)18-27-26-17(28(18)3)14-6-4-5-7-15(14)20(22,23)24/h4-10H,1-3H3
InChIKeyFBMPOFBYNCULOS-UHFFFAOYSA-N
XLogP4.83
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-4-[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-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
CID 24941247
4-Methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11625219
11beta-HSD1-IN-1
CID 44601374
3-(2-Bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 56941833
3-(2-Chlorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 56941834
3-(2-Fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 56941969
2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
CID 53193654
3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole
CID 164639812
3-[1-(4-Fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 10385765
3-[1-(4-Fluorophenyl)cyclopropyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 10429653
4-Methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11530529
4-Methyl-3-(2-propoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11537793

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile (CID 58243519) is 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The canonical SMILES for 2-fluoro-4-[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)Oc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The InChIKey is FBMPOFBYNCULOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O/c1-19(2,29-13-9-8-12(11-25)16(21)10-13)18-27-26-17(28(18)3)14-6-4-5-7-15(14)20(22,23)24/h4-10H,1-3H3.
What are the key properties of 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile has a molecular weight of 404.37 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile is sourced from PubChem (CID 58243519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).