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

C16H17N5O2 — CID 120949600

IUPAC2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCC[C@H]1Cn1ccnn1
InChIInChI=1S/C16H17N5O2/c17-10-13-4-1-2-6-15(13)23-12-16(22)21-8-3-5-14(21)11-20-9-7-18-19-20/h1-2,4,6-7,9,14H,3,5,8,11-12H2/t14-/m0/s1
InChIKeyZEGOEYPQYUVDCB-AWEZNQCLSA-N
MW311.34 g/mol
LogP1.22
Rot. Bonds5

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

2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (PubChem CID 120949600) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
PubChem CID120949600
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCC[C@H]1Cn1ccnn1
InChIInChI=1S/C16H17N5O2/c17-10-13-4-1-2-6-15(13)23-12-16(22)21-8-3-5-14(21)11-20-9-7-18-19-20/h1-2,4,6-7,9,14H,3,5,8,11-12H2/t14-/m0/s1
InChIKeyZEGOEYPQYUVDCB-AWEZNQCLSA-N
XLogP1.22
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-naphthalen-1-yloxy-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 120949565
1-[2-(2-cyanophenoxy)acetyl]pyrrolidine-2-carboxamide
CID 43183682
2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile
CID 120954900
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 102738509
1-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]quinoxalin-2-one
CID 120949700
2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 154846667
2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
(5-chloro-2-pyridinyl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949586
(2-methoxypyrimidin-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 136586362
1-benzofuran-2-yl-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949540
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 93044931

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (CID 120949600) is 2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCC[C@H]1Cn1ccnn1.
What is the InChIKey of 2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is ZEGOEYPQYUVDCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N5O2/c17-10-13-4-1-2-6-15(13)23-12-16(22)21-8-3-5-14(21)11-20-9-7-18-19-20/h1-2,4,6-7,9,14H,3,5,8,11-12H2/t14-/m0/s1.
What are the key properties of 2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 311.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 120949600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).