1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C14H16FN5O — CID 4304418

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H16FN5O/c15-12-1-3-13(4-2-12)18-5-7-19(8-6-18)14(21)9-20-11-16-10-17-20/h1-4,10-11H,5-9H2
InChIKeyTZRZUYQDFDEMGD-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.77
Rot. Bonds3

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 4304418) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID4304418
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H16FN5O/c15-12-1-3-13(4-2-12)18-5-7-19(8-6-18)14(21)9-20-11-16-10-17-20/h1-4,10-11H,5-9H2
InChIKeyTZRZUYQDFDEMGD-UHFFFAOYSA-N
XLogP0.77
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 4304418) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is TZRZUYQDFDEMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O/c15-12-1-3-13(4-2-12)18-5-7-19(8-6-18)14(21)9-20-11-16-10-17-20/h1-4,10-11H,5-9H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 289.31 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 4304418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).