3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile

C15H17N5O3S — CID 167992764

IUPAC3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile
SMILESCS(=O)(=O)[C@@H]1CNC[C@H]1n1cc(COc2cccc(C#N)c2)nn1
InChIInChI=1S/C15H17N5O3S/c1-24(21,22)15-8-17-7-14(15)20-9-12(18-19-20)10-23-13-4-2-3-11(5-13)6-16/h2-5,9,14-15,17H,7-8,10H2,1H3/t14-,15-/m1/s1
InChIKeyGDKYAJOYPSOLJL-HUUCEWRRSA-N
MW347.40 g/mol
LogP0.29
Rot. Bonds5

About 3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile

3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile (PubChem CID 167992764) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile
PubChem CID167992764
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile
SMILESCS(=O)(=O)[C@@H]1CNC[C@H]1n1cc(COc2cccc(C#N)c2)nn1
InChIInChI=1S/C15H17N5O3S/c1-24(21,22)15-8-17-7-14(15)20-9-12(18-19-20)10-23-13-4-2-3-11(5-13)6-16/h2-5,9,14-15,17H,7-8,10H2,1H3/t14-,15-/m1/s1
InChIKeyGDKYAJOYPSOLJL-HUUCEWRRSA-N
XLogP0.29
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile (CID 167992764) is 3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile is CS(=O)(=O)[C@@H]1CNC[C@H]1n1cc(COc2cccc(C#N)c2)nn1.
What is the InChIKey of 3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile?
The InChIKey is GDKYAJOYPSOLJL-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-24(21,22)15-8-17-7-14(15)20-9-12(18-19-20)10-23-13-4-2-3-11(5-13)6-16/h2-5,9,14-15,17H,7-8,10H2,1H3/t14-,15-/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile?
3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile has a molecular weight of 347.40 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 167992764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).