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

C20H15F5N4O — CID 58243483

IUPAC3,5-difluoro-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)Oc1c(F)cc(C#N)cc1F
InChIInChI=1S/C20H15F5N4O/c1-19(2,30-16-14(21)8-11(10-26)9-15(16)22)18-28-27-17(29(18)3)12-6-4-5-7-13(12)20(23,24)25/h4-9H,1-3H3
InChIKeyKIUSINPKEWFQSR-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.96
Rot. Bonds4

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

3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile (PubChem CID 58243483) has the molecular formula C20H15F5N4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
PubChem CID58243483
Molecular FormulaC20H15F5N4O
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name3,5-difluoro-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)Oc1c(F)cc(C#N)cc1F
InChIInChI=1S/C20H15F5N4O/c1-19(2,30-16-14(21)8-11(10-26)9-15(16)22)18-28-27-17(29(18)3)12-6-4-5-7-13(12)20(23,24)25/h4-9H,1-3H3
InChIKeyKIUSINPKEWFQSR-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 3,5-difluoro-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

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile (CID 58243483) is 3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The canonical SMILES for 3,5-difluoro-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)Oc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The InChIKey is KIUSINPKEWFQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O/c1-19(2,30-16-14(21)8-11(10-26)9-15(16)22)18-28-27-17(29(18)3)12-6-4-5-7-13(12)20(23,24)25/h4-9H,1-3H3.
What are the key properties of 3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]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 3,5-difluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile is sourced from PubChem (CID 58243483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).