2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile

C16H19N5O — CID 95321635

IUPAC2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CCC[C@H]1Cn1cncn1
InChIInChI=1S/C16H19N5O/c17-10-14-4-1-2-6-16(14)22-9-8-20-7-3-5-15(20)11-21-13-18-12-19-21/h1-2,4,6,12-13,15H,3,5,7-9,11H2/t15-/m0/s1
InChIKeyYDPMGYMQLYUUIV-HNNXBMFYSA-N
MW297.36 g/mol
LogP1.69
Rot. Bonds6

About 2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile

2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (PubChem CID 95321635) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
PubChem CID95321635
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CCC[C@H]1Cn1cncn1
InChIInChI=1S/C16H19N5O/c17-10-14-4-1-2-6-16(14)22-9-8-20-7-3-5-15(20)11-21-13-18-12-19-21/h1-2,4,6,12-13,15H,3,5,7-9,11H2/t15-/m0/s1
InChIKeyYDPMGYMQLYUUIV-HNNXBMFYSA-N
XLogP1.69
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2-(2-fluorophenoxy)ethyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 95609795
2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile
CID 116634750
1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95305742
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660
1-[[(2S)-1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 129427030
4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile
CID 95609800
2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 95751012
1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95307748
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95289284
2-[2-(3-ethylmorpholin-4-yl)ethoxy]benzonitrile
CID 43613135
6-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95305714
3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95323720

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (CID 95321635) is 2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is N#Cc1ccccc1OCCN1CCC[C@H]1Cn1cncn1.
What is the InChIKey of 2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is YDPMGYMQLYUUIV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N5O/c17-10-14-4-1-2-6-16(14)22-9-8-20-7-3-5-15(20)11-21-13-18-12-19-21/h1-2,4,6,12-13,15H,3,5,7-9,11H2/t15-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 297.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 95321635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).