3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

C17H22N4O2 — CID 56826325

IUPAC3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC(n3cncn3)C2)cc1
InChIInChI=1S/C17H22N4O2/c1-23-16-7-4-14(5-8-16)6-9-17(22)20-10-2-3-15(11-20)21-13-18-12-19-21/h4-5,7-8,12-13,15H,2-3,6,9-11H2,1H3
InChIKeyKBMGTWNUXVMBNE-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.08
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 56826325) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID56826325
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC(n3cncn3)C2)cc1
InChIInChI=1S/C17H22N4O2/c1-23-16-7-4-14(5-8-16)6-9-17(22)20-10-2-3-15(11-20)21-13-18-12-19-21/h4-5,7-8,12-13,15H,2-3,6,9-11H2,1H3
InChIKeyKBMGTWNUXVMBNE-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (CID 56826325) is 3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCC(n3cncn3)C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is KBMGTWNUXVMBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-23-16-7-4-14(5-8-16)6-9-17(22)20-10-2-3-15(11-20)21-13-18-12-19-21/h4-5,7-8,12-13,15H,2-3,6,9-11H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56826325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).