2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C16H20N4O2 — CID 53192646

IUPAC2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2nncn2-c2ccccc2)CC1
InChIInChI=1S/C16H20N4O2/c1-22-11-15(21)19-9-7-13(8-10-19)16-18-17-12-20(16)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKeyOIVPAHXEWJUQDP-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.62
Rot. Bonds4

About 2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 53192646) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID53192646
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2nncn2-c2ccccc2)CC1
InChIInChI=1S/C16H20N4O2/c1-22-11-15(21)19-9-7-13(8-10-19)16-18-17-12-20(16)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKeyOIVPAHXEWJUQDP-UHFFFAOYSA-N
XLogP1.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 53192646) is 2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is COCC(=O)N1CCC(c2nncn2-c2ccccc2)CC1.
What is the InChIKey of 2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is OIVPAHXEWJUQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-22-11-15(21)19-9-7-13(8-10-19)16-18-17-12-20(16)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3.
What are the key properties of 2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 300.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 53192646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).