5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one

C16H19FN4O2 — CID 137299396

IUPAC5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)[nH]c1=O
InChIInChI=1S/C16H19FN4O2/c1-20-16(23)18-15(19-20)12-6-8-21(9-7-12)14(22)10-11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H,18,19,23)
InChIKeyJSVMOVNDUPADNV-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.20
Rot. Bonds3

About 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one

5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 137299396) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID137299396
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)[nH]c1=O
InChIInChI=1S/C16H19FN4O2/c1-20-16(23)18-15(19-20)12-6-8-21(9-7-12)14(22)10-11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H,18,19,23)
InChIKeyJSVMOVNDUPADNV-UHFFFAOYSA-N
XLogP1.20
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one (CID 137299396) is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)[nH]c1=O.
What is the InChIKey of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is JSVMOVNDUPADNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-20-16(23)18-15(19-20)12-6-8-21(9-7-12)14(22)10-11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H,18,19,23).
What are the key properties of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 318.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).