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

C21H25N3O — CID 164857728

IUPAC4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
SMILESCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CC(C)(C)CO2)nn1
InChIInChI=1S/C21H25N3O/c1-15-10-17(7-6-16-4-5-16)8-9-19(15)20-13-24(23-22-20)12-18-11-21(2,3)14-25-18/h8-10,13,16,18H,4-5,11-12,14H2,1-3H3/t18-/m1/s1
InChIKeyXWRWDEWZSFLAKN-GOSISDBHSA-N
MW335.45 g/mol
LogP3.83
Rot. Bonds3

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

4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole (PubChem CID 164857728) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
PubChem CID164857728
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
SMILESCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CC(C)(C)CO2)nn1
InChIInChI=1S/C21H25N3O/c1-15-10-17(7-6-16-4-5-16)8-9-19(15)20-13-24(23-22-20)12-18-11-21(2,3)14-25-18/h8-10,13,16,18H,4-5,11-12,14H2,1-3H3/t18-/m1/s1
InChIKeyXWRWDEWZSFLAKN-GOSISDBHSA-N
XLogP3.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
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)-4,4-dimethyloxolan-2-yl]methyl]triazole?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole (CID 164857728) is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole is Cc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CC(C)(C)CO2)nn1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole?
The InChIKey is XWRWDEWZSFLAKN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O/c1-15-10-17(7-6-16-4-5-16)8-9-19(15)20-13-24(23-22-20)12-18-11-21(2,3)14-25-18/h8-10,13,16,18H,4-5,11-12,14H2,1-3H3/t18-/m1/s1.
What are the key properties of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole?
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole has a molecular weight of 335.45 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)-4,4-dimethyloxolan-2-yl]methyl]triazole is sourced from PubChem (CID 164857728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).