4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole

C20H22FN3O — CID 164857134

IUPAC4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
SMILESCc1cc(F)c(C#CC2CC2)cc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C20H22FN3O/c1-14-10-19(21)16(8-7-15-5-6-15)11-18(14)20-13-24(23-22-20)12-17-4-2-3-9-25-17/h10-11,13,15,17H,2-6,9,12H2,1H3/t17-/m1/s1
InChIKeyISXTXPXKKVRHQC-QGZVFWFLSA-N
MW339.41 g/mol
LogP3.72
Rot. Bonds3

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

4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole (PubChem CID 164857134) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
PubChem CID164857134
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
SMILESCc1cc(F)c(C#CC2CC2)cc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C20H22FN3O/c1-14-10-19(21)16(8-7-15-5-6-15)11-18(14)20-13-24(23-22-20)12-17-4-2-3-9-25-17/h10-11,13,15,17H,2-6,9,12H2,1H3/t17-/m1/s1
InChIKeyISXTXPXKKVRHQC-QGZVFWFLSA-N
XLogP3.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.72
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)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The IUPAC name of 4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole (CID 164857134) is 4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole.
What is the SMILES notation for 4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The canonical SMILES for 4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole is Cc1cc(F)c(C#CC2CC2)cc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of 4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The InChIKey is ISXTXPXKKVRHQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-14-10-19(21)16(8-7-15-5-6-15)11-18(14)20-13-24(23-22-20)12-17-4-2-3-9-25-17/h10-11,13,15,17H,2-6,9,12H2,1H3/t17-/m1/s1.
What are the key properties of 4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
4-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole has a molecular weight of 339.41 g/mol, XLogP of 3.72, 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)-4-fluoro-2-methylphenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole is sourced from PubChem (CID 164857134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).