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

C20H23N3O — CID 164858228

IUPAC4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole
SMILESCc1c(-c2ccc(C#CC3CC3)cc2)nnn1C[C@H]1CCCCO1
InChIInChI=1S/C20H23N3O/c1-15-20(21-22-23(15)14-19-4-2-3-13-24-19)18-11-9-17(10-12-18)8-7-16-5-6-16/h9-12,16,19H,2-6,13-14H2,1H3/t19-/m1/s1
InChIKeyYZLZUEJXXDSCEO-LJQANCHMSA-N
MW321.42 g/mol
LogP3.58
Rot. Bonds3

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

4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole (PubChem CID 164858228) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole
PubChem CID164858228
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole
SMILESCc1c(-c2ccc(C#CC3CC3)cc2)nnn1C[C@H]1CCCCO1
InChIInChI=1S/C20H23N3O/c1-15-20(21-22-23(15)14-19-4-2-3-13-24-19)18-11-9-17(10-12-18)8-7-16-5-6-16/h9-12,16,19H,2-6,13-14H2,1H3/t19-/m1/s1
InChIKeyYZLZUEJXXDSCEO-LJQANCHMSA-N
XLogP3.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.58
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)phenyl]-2-methyl-1-(oxan-2-ylmethyl)imidazole
CID 164858129
6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one
CID 164856247
4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole
CID 164857034
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
CID 164857290
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole
CID 164858111
4-(2-cyclopropylethynyl)-2-[1-[1-(oxan-2-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 164857428
4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline
CID 55014530
2-methyl-5-[4-[5-methyl-1-(oxan-2-ylmethyl)imidazol-4-yl]phenyl]pyridine
CID 164857267
[4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]phenyl]methanamine
CID 82228450

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole (CID 164858228) is 4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole is Cc1c(-c2ccc(C#CC3CC3)cc2)nnn1C[C@H]1CCCCO1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole?
The InChIKey is YZLZUEJXXDSCEO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15-20(21-22-23(15)14-19-4-2-3-13-24-19)18-11-9-17(10-12-18)8-7-16-5-6-16/h9-12,16,19H,2-6,13-14H2,1H3/t19-/m1/s1.
What are the key properties of 4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole?
4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole has a molecular weight of 321.42 g/mol, XLogP of 3.58, 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)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole is sourced from PubChem (CID 164858228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).