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

C17H22N4O2 — CID 53192516

IUPAC1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2nncn2Cc2ccccc2)CC1
InChIInChI=1S/C17H22N4O2/c1-23-12-16(22)20-9-7-15(8-10-20)17-19-18-13-21(17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3
InChIKeyMZNMEQRVGMBURU-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.68
Rot. Bonds5

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

1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone (PubChem CID 53192516) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
PubChem CID53192516
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2nncn2Cc2ccccc2)CC1
InChIInChI=1S/C17H22N4O2/c1-23-12-16(22)20-9-7-15(8-10-20)17-19-18-13-21(17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3
InChIKeyMZNMEQRVGMBURU-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone (CID 53192516) is 1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2nncn2Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone?
The InChIKey is MZNMEQRVGMBURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-23-12-16(22)20-9-7-15(8-10-20)17-19-18-13-21(17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3.
What are the key properties of 1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone?
1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone has a molecular weight of 314.39 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 53192516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).