3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile

C18H21N5O2 — CID 95737139

IUPAC3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)COc3cccc(C#N)c3)C2)n1
InChIInChI=1S/C18H21N5O2/c1-13-20-14(2)23(21-13)16-6-4-8-22(11-16)18(24)12-25-17-7-3-5-15(9-17)10-19/h3,5,7,9,16H,4,6,8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyBHICBXAYYAOKPR-MRXNPFEDSA-N
MW339.40 g/mol
LogP2.01
Rot. Bonds4

About 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile

3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 95737139) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID95737139
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)COc3cccc(C#N)c3)C2)n1
InChIInChI=1S/C18H21N5O2/c1-13-20-14(2)23(21-13)16-6-4-8-22(11-16)18(24)12-25-17-7-3-5-15(9-17)10-19/h3,5,7,9,16H,4,6,8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyBHICBXAYYAOKPR-MRXNPFEDSA-N
XLogP2.01
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile with MolForge

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Related Compounds

3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 7964565
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95736870
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 95736821
2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95737201
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 95736839
4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95303871
1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 138993882
3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 139021300
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95736887
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 95737187
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95737013
3-[(3S)-1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100649655

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile (CID 95737139) is 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile is Cc1nc(C)n([C@@H]2CCCN(C(=O)COc3cccc(C#N)c3)C2)n1.
What is the InChIKey of 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is BHICBXAYYAOKPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13-20-14(2)23(21-13)16-6-4-8-22(11-16)18(24)12-25-17-7-3-5-15(9-17)10-19/h3,5,7,9,16H,4,6,8,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile?
3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 339.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 95737139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).