4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole

C20H21F2N3O — CID 164857829

IUPAC4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole
SMILESCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCC(F)(F)CO2)nn1
InChIInChI=1S/C20H21F2N3O/c1-14-10-16(5-4-15-2-3-15)6-7-18(14)19-12-25(24-23-19)11-17-8-9-20(21,22)13-26-17/h6-7,10,12,15,17H,2-3,8-9,11,13H2,1H3/t17-/m1/s1
InChIKeyTYQZNBLKDVXTIC-QGZVFWFLSA-N
MW357.40 g/mol
LogP3.83
Rot. Bonds3

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

4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole (PubChem CID 164857829) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole
PubChem CID164857829
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole
SMILESCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCC(F)(F)CO2)nn1
InChIInChI=1S/C20H21F2N3O/c1-14-10-16(5-4-15-2-3-15)6-7-18(14)19-12-25(24-23-19)11-17-8-9-20(21,22)13-26-17/h6-7,10,12,15,17H,2-3,8-9,11,13H2,1H3/t17-/m1/s1
InChIKeyTYQZNBLKDVXTIC-QGZVFWFLSA-N
XLogP3.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.83
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-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole (CID 164857829) is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole is Cc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCC(F)(F)CO2)nn1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole?
The InChIKey is TYQZNBLKDVXTIC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21F2N3O/c1-14-10-16(5-4-15-2-3-15)6-7-18(14)19-12-25(24-23-19)11-17-8-9-20(21,22)13-26-17/h6-7,10,12,15,17H,2-3,8-9,11,13H2,1H3/t17-/m1/s1.
What are the key properties of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole?
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole has a molecular weight of 357.40 g/mol, XLogP of 3.83, 3 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-methylphenyl]-1-[[(2R)-5,5-difluorooxan-2-yl]methyl]triazole is sourced from PubChem (CID 164857829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).