4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole

C20H20F3N3O — CID 164858188

IUPAC4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
SMILESFC(F)(F)c1ccc(C#CC2CC2)cc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)18-9-8-15(7-6-14-4-5-14)11-17(18)19-13-26(25-24-19)12-16-3-1-2-10-27-16/h8-9,11,13-14,16H,1-5,10,12H2/t16-/m1/s1
InChIKeyIEYFUJWOBOOARU-MRXNPFEDSA-N
MW375.39 g/mol
LogP4.29
Rot. Bonds3

About 4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole

4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole (PubChem CID 164858188) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
PubChem CID164858188
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
SMILESFC(F)(F)c1ccc(C#CC2CC2)cc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)18-9-8-15(7-6-14-4-5-14)11-17(18)19-13-26(25-24-19)12-16-3-1-2-10-27-16/h8-9,11,13-14,16H,1-5,10,12H2/t16-/m1/s1
InChIKeyIEYFUJWOBOOARU-MRXNPFEDSA-N
XLogP4.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The IUPAC name of 4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole (CID 164858188) is 4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole.
What is the SMILES notation for 4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The canonical SMILES for 4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole is FC(F)(F)c1ccc(C#CC2CC2)cc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of 4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The InChIKey is IEYFUJWOBOOARU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20F3N3O/c21-20(22,23)18-9-8-15(7-6-14-4-5-14)11-17(18)19-13-26(25-24-19)12-16-3-1-2-10-27-16/h8-9,11,13-14,16H,1-5,10,12H2/t16-/m1/s1.
What are the key properties of 4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole has a molecular weight of 375.39 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclopropylethynyl)-2-(trifluoromethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole is sourced from PubChem (CID 164858188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).