4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole

C20H21F2N3O — CID 164856828

IUPAC4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole
SMILESFC(F)c1cc(C#CC2CC2)ccc1-c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C20H21F2N3O/c21-20(22)18-11-15(7-6-14-4-5-14)8-9-17(18)19-13-25(24-23-19)12-16-3-1-2-10-26-16/h8-9,11,13-14,16,20H,1-5,10,12H2
InChIKeyFIAVRANDSDAKSX-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.21
Rot. Bonds4

About 4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole

4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole (PubChem CID 164856828) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole
PubChem CID164856828
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole
SMILESFC(F)c1cc(C#CC2CC2)ccc1-c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C20H21F2N3O/c21-20(22)18-11-15(7-6-14-4-5-14)8-9-17(18)19-13-25(24-23-19)12-16-3-1-2-10-26-16/h8-9,11,13-14,16,20H,1-5,10,12H2
InChIKeyFIAVRANDSDAKSX-UHFFFAOYSA-N
XLogP4.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.21
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-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole (CID 164856828) is 4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole is FC(F)c1cc(C#CC2CC2)ccc1-c1cn(CC2CCCCO2)nn1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole?
The InChIKey is FIAVRANDSDAKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O/c21-20(22)18-11-15(7-6-14-4-5-14)8-9-17(18)19-13-25(24-23-19)12-16-3-1-2-10-26-16/h8-9,11,13-14,16,20H,1-5,10,12H2.
What are the key properties of 4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole?
4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole has a molecular weight of 357.40 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopropylethynyl)-2-(difluoromethyl)phenyl]-1-(oxan-2-ylmethyl)triazole is sourced from PubChem (CID 164856828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).