1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C25H23FN6OS — CID 2945688

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN6OS/c26-20-8-10-21(11-9-20)30-13-15-31(16-14-30)23(33)18-34-25-29-28-24(19-5-4-12-27-17-19)32(25)22-6-2-1-3-7-22/h1-12,17H,13-16,18H2
InChIKeyJZVZTQXDWMUEIY-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.91
Rot. Bonds6

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2945688) has the molecular formula C25H23FN6OS and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2945688
Molecular FormulaC25H23FN6OS
Molecular Weight474.57 g/mol
Exact Mass474.16
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN6OS/c26-20-8-10-21(11-9-20)30-13-15-31(16-14-30)23(33)18-34-25-29-28-24(19-5-4-12-27-17-19)32(25)22-6-2-1-3-7-22/h1-12,17H,13-16,18H2
InChIKeyJZVZTQXDWMUEIY-UHFFFAOYSA-N
XLogP3.91
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2945688) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is JZVZTQXDWMUEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6OS/c26-20-8-10-21(11-9-20)30-13-15-31(16-14-30)23(33)18-34-25-29-28-24(19-5-4-12-27-17-19)32(25)22-6-2-1-3-7-22/h1-12,17H,13-16,18H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 474.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2945688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).