1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone

C17H22N4O2 — CID 87052229

IUPAC1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCCC1c1nncn1Cc1ccccc1
InChIInChI=1S/C17H22N4O2/c1-23-12-16(22)21-10-6-5-9-15(21)17-19-18-13-20(17)11-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3
InChIKeyRGDZFJKMDFRGRT-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.03
Rot. Bonds5

About 1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone

1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone (PubChem CID 87052229) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
PubChem CID87052229
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCCC1c1nncn1Cc1ccccc1
InChIInChI=1S/C17H22N4O2/c1-23-12-16(22)21-10-6-5-9-15(21)17-19-18-13-20(17)11-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3
InChIKeyRGDZFJKMDFRGRT-UHFFFAOYSA-N
XLogP2.03
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 99768083
1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 99768088
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 87052183
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
CID 87052186
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
1-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 124955389
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991
1-[2-(6-benzyl-2-pyridinyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 110254541
N-[(4-methoxyphenyl)methyl]-2-(4-propyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052145
3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 95981099
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 95836907
1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881570

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone (CID 87052229) is 1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCCCC1c1nncn1Cc1ccccc1.
What is the InChIKey of 1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone?
The InChIKey is RGDZFJKMDFRGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-23-12-16(22)21-10-6-5-9-15(21)17-19-18-13-20(17)11-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3.
What are the key properties of 1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone?
1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone has a molecular weight of 314.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 87052229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).