2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone

C17H21FN4O2 — CID 46969612

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC(Oc3cccc(F)c3)CC2)n1
InChIInChI=1S/C17H21FN4O2/c1-12-19-13(2)22(20-12)11-17(23)21-8-6-15(7-9-21)24-16-5-3-4-14(18)10-16/h3-5,10,15H,6-9,11H2,1-2H3
InChIKeyWNZAEFMMLQDQGX-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.10
Rot. Bonds4

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone (PubChem CID 46969612) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone
PubChem CID46969612
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC(Oc3cccc(F)c3)CC2)n1
InChIInChI=1S/C17H21FN4O2/c1-12-19-13(2)22(20-12)11-17(23)21-8-6-15(7-9-21)24-16-5-3-4-14(18)10-16/h3-5,10,15H,6-9,11H2,1-2H3
InChIKeyWNZAEFMMLQDQGX-UHFFFAOYSA-N
XLogP2.10
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone (CID 46969612) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone is Cc1nc(C)n(CC(=O)N2CCC(Oc3cccc(F)c3)CC2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone?
The InChIKey is WNZAEFMMLQDQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-12-19-13(2)22(20-12)11-17(23)21-8-6-15(7-9-21)24-16-5-3-4-14(18)10-16/h3-5,10,15H,6-9,11H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone has a molecular weight of 332.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 46969612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).