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

C21H22N4O — CID 164856999

IUPAC2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
SMILESN#CCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C21H22N4O/c22-11-10-18-13-17(7-6-16-4-5-16)8-9-20(18)21-15-25(24-23-21)14-19-3-1-2-12-26-19/h8-9,13,15-16,19H,1-5,10,12,14H2/t19-/m1/s1
InChIKeyOKHXGNDURMKNNY-LJQANCHMSA-N
MW346.43 g/mol
LogP3.34
Rot. Bonds4

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

2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile (PubChem CID 164856999) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
PubChem CID164856999
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
SMILESN#CCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C21H22N4O/c22-11-10-18-13-17(7-6-16-4-5-16)8-9-20(18)21-15-25(24-23-21)14-19-3-1-2-12-26-19/h8-9,13,15-16,19H,1-5,10,12,14H2/t19-/m1/s1
InChIKeyOKHXGNDURMKNNY-LJQANCHMSA-N
XLogP3.34
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile?
The IUPAC name of 2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile (CID 164856999) is 2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile is N#CCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of 2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile?
The InChIKey is OKHXGNDURMKNNY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O/c22-11-10-18-13-17(7-6-16-4-5-16)8-9-20(18)21-15-25(24-23-21)14-19-3-1-2-12-26-19/h8-9,13,15-16,19H,1-5,10,12,14H2/t19-/m1/s1.
What are the key properties of 2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile?
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile is sourced from PubChem (CID 164856999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).