4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole

C21H25N3O — CID 164858111

IUPAC4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole
SMILESCC(c1cccc(C#CC2CC2)c1)c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C21H25N3O/c1-16(19-6-4-5-18(13-19)11-10-17-8-9-17)21-15-24(23-22-21)14-20-7-2-3-12-25-20/h4-6,13,15-17,20H,2-3,7-9,12,14H2,1H3
InChIKeyUOBIAQONYBSFKD-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.76
Rot. Bonds4

About 4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole

4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole (PubChem CID 164858111) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole
PubChem CID164858111
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole
SMILESCC(c1cccc(C#CC2CC2)c1)c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C21H25N3O/c1-16(19-6-4-5-18(13-19)11-10-17-8-9-17)21-15-24(23-22-21)14-20-7-2-3-12-25-20/h4-6,13,15-17,20H,2-3,7-9,12,14H2,1H3
InChIKeyUOBIAQONYBSFKD-UHFFFAOYSA-N
XLogP3.76
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
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-(2-cyclopropylethynyl)-2-[1-[1-(oxan-2-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 164857428
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
CID 164857290
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
2-methyl-1-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 114202257
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
CID 164856878
4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164858228
4-[4-(2-cyclopropylethynyl)phenyl]-2-methyl-1-(oxan-2-ylmethyl)imidazole
CID 164858129
N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole
CID 164857034
[1-[[(2S)-oxolan-2-yl]methyl]triazol-4-yl]methanamine
CID 94339475

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole?
The IUPAC name of 4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole (CID 164858111) is 4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole.
What is the SMILES notation for 4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole?
The canonical SMILES for 4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole is CC(c1cccc(C#CC2CC2)c1)c1cn(CC2CCCCO2)nn1.
What is the InChIKey of 4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole?
The InChIKey is UOBIAQONYBSFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-16(19-6-4-5-18(13-19)11-10-17-8-9-17)21-15-24(23-22-21)14-20-7-2-3-12-25-20/h4-6,13,15-17,20H,2-3,7-9,12,14H2,1H3.
What are the key properties of 4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole?
4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole has a molecular weight of 335.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole is sourced from PubChem (CID 164858111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).