2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine

C21H20N4O — CID 164856878

IUPAC2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
SMILESC(#Cc1ccc(-c2cn(C[C@H]3CCCCO3)nn2)nc1)c1ccccc1
InChIInChI=1S/C21H20N4O/c1-2-6-17(7-3-1)9-10-18-11-12-20(22-14-18)21-16-25(24-23-21)15-19-8-4-5-13-26-19/h1-3,6-7,11-12,14,16,19H,4-5,8,13,15H2/t19-/m1/s1
InChIKeyVAXWHAZHLIFPEL-LJQANCHMSA-N
MW344.42 g/mol
LogP3.31
Rot. Bonds3

About 2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine

2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine (PubChem CID 164856878) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine.

Molecular Properties

Compound Name2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
PubChem CID164856878
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
SMILESC(#Cc1ccc(-c2cn(C[C@H]3CCCCO3)nn2)nc1)c1ccccc1
InChIInChI=1S/C21H20N4O/c1-2-6-17(7-3-1)9-10-18-11-12-20(22-14-18)21-16-25(24-23-21)15-19-8-4-5-13-26-19/h1-3,6-7,11-12,14,16,19H,4-5,8,13,15H2/t19-/m1/s1
InChIKeyVAXWHAZHLIFPEL-LJQANCHMSA-N
XLogP3.31
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
CID 164856997
CID 164857434
CID 164857434
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-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole
CID 164858111
3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
CID 164858406
4-(2-cyclopropylethynyl)-2-[1-[1-(oxan-2-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 164857428
4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
CID 62395835
2-methyl-1-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 114202257
4-[(4-methoxyphenoxy)methyl]-1-(oxolan-2-ylmethyl)triazole
CID 56935415
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine?
The IUPAC name of 2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine (CID 164856878) is 2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine.
What is the SMILES notation for 2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine?
The canonical SMILES for 2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine is C(#Cc1ccc(-c2cn(C[C@H]3CCCCO3)nn2)nc1)c1ccccc1.
What is the InChIKey of 2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine?
The InChIKey is VAXWHAZHLIFPEL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N4O/c1-2-6-17(7-3-1)9-10-18-11-12-20(22-14-18)21-16-25(24-23-21)15-19-8-4-5-13-26-19/h1-3,6-7,11-12,14,16,19H,4-5,8,13,15H2/t19-/m1/s1.
What are the key properties of 2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine?
2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine has a molecular weight of 344.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine is sourced from PubChem (CID 164856878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).