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

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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).