4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile

C17H19N5O2 — CID 94021811

IUPAC4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCn1cnnc1[C@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H19N5O2/c1-21-12-19-20-17(21)14-3-2-8-22(10-14)16(23)11-24-15-6-4-13(9-18)5-7-15/h4-7,12,14H,2-3,8,10-11H2,1H3/t14-/m0/s1
InChIKeyPCRWISPNSRAGGU-AWEZNQCLSA-N
MW325.37 g/mol
LogP1.47
Rot. Bonds4

About 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile

4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 94021811) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID94021811
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCn1cnnc1[C@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H19N5O2/c1-21-12-19-20-17(21)14-3-2-8-22(10-14)16(23)11-24-15-6-4-13(9-18)5-7-15/h4-7,12,14H,2-3,8,10-11H2,1H3/t14-/m0/s1
InChIKeyPCRWISPNSRAGGU-AWEZNQCLSA-N
XLogP1.47
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile with MolForge

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Related Compounds

2-(4-ethoxyphenyl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94021780
4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 79203756
5-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 79199865
5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 54876034
4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95303871
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 61072127
N-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 94180666
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
1-[2-(4-cyanophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031118
5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541217
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115965203
(1-aminocyclohexyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 60964072

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile (CID 94021811) is 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile is Cn1cnnc1[C@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is PCRWISPNSRAGGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-21-12-19-20-17(21)14-3-2-8-22(10-14)16(23)11-24-15-6-4-13(9-18)5-7-15/h4-7,12,14H,2-3,8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 325.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 94021811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).