4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole

C22H27N3O — CID 164857290

IUPAC4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
SMILESCCc1ccc(C#CC2CC2)cc1Cc1cn(CC2CCCCO2)nn1
InChIInChI=1S/C22H27N3O/c1-2-19-11-10-18(9-8-17-6-7-17)13-20(19)14-21-15-25(24-23-21)16-22-5-3-4-12-26-22/h10-11,13,15,17,22H,2-7,12,14,16H2,1H3
InChIKeyAXJPDWINBZEIOK-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.76
Rot. Bonds5

About 4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole

4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole (PubChem CID 164857290) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
PubChem CID164857290
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
SMILESCCc1ccc(C#CC2CC2)cc1Cc1cn(CC2CCCCO2)nn1
InChIInChI=1S/C22H27N3O/c1-2-19-11-10-18(9-8-17-6-7-17)13-20(19)14-21-15-25(24-23-21)16-22-5-3-4-12-26-22/h10-11,13,15,17,22H,2-7,12,14,16H2,1H3
InChIKeyAXJPDWINBZEIOK-UHFFFAOYSA-N
XLogP3.76
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
4-(2-cyclopropylethynyl)-2-[1-[1-(oxan-2-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 164857428
4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole
CID 164858111
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088
4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole
CID 170762875
3-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220963
4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine
CID 113424709
N-[[1-(oxan-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66194671
[1-[[(2S)-oxolan-2-yl]methyl]triazol-4-yl]methanamine
CID 94339475
4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
CID 62395835
N-methyl-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]methanamine
CID 66214826

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole?
The IUPAC name of 4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole (CID 164857290) is 4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole.
What is the SMILES notation for 4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole?
The canonical SMILES for 4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole is CCc1ccc(C#CC2CC2)cc1Cc1cn(CC2CCCCO2)nn1.
What is the InChIKey of 4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole?
The InChIKey is AXJPDWINBZEIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-2-19-11-10-18(9-8-17-6-7-17)13-20(19)14-21-15-25(24-23-21)16-22-5-3-4-12-26-22/h10-11,13,15,17,22H,2-7,12,14,16H2,1H3.
What are the key properties of 4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole?
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole has a molecular weight of 349.48 g/mol, XLogP of 3.76, 5 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-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole is sourced from PubChem (CID 164857290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).