5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

C17H20F2N4O2 — CID 91920084

IUPAC5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nn(C)c1=O
InChIInChI=1S/C17H20F2N4O2/c1-3-23-15(20-21(2)17(23)25)11-4-6-22(7-5-11)16(24)12-8-13(18)10-14(19)9-12/h8-11H,3-7H2,1-2H3
InChIKeyBHMXZGGDKVBBOZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.90
Rot. Bonds3

About 5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 91920084) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID91920084
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nn(C)c1=O
InChIInChI=1S/C17H20F2N4O2/c1-3-23-15(20-21(2)17(23)25)11-4-6-22(7-5-11)16(24)12-8-13(18)10-14(19)9-12/h8-11H,3-7H2,1-2H3
InChIKeyBHMXZGGDKVBBOZ-UHFFFAOYSA-N
XLogP1.90
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 91920084) is 5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nn(C)c1=O.
What is the InChIKey of 5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is BHMXZGGDKVBBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-3-23-15(20-21(2)17(23)25)11-4-6-22(7-5-11)16(24)12-8-13(18)10-14(19)9-12/h8-11H,3-7H2,1-2H3.
What are the key properties of 5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 350.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 91920084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).