2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one

C20H18ClFN4O2 — CID 137299375

IUPAC2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H18ClFN4O2/c21-15-3-7-17(8-4-15)26-20(28)23-18(24-26)13-9-11-25(12-10-13)19(27)14-1-5-16(22)6-2-14/h1-8,13H,9-12H2,(H,23,24,28)
InChIKeyIMYXBJCYKPLIIM-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.37
Rot. Bonds3

About 2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one

2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299375) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299375
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H18ClFN4O2/c21-15-3-7-17(8-4-15)26-20(28)23-18(24-26)13-9-11-25(12-10-13)19(27)14-1-5-16(22)6-2-14/h1-8,13H,9-12H2,(H,23,24,28)
InChIKeyIMYXBJCYKPLIIM-UHFFFAOYSA-N
XLogP3.37
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299375) is 2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=C(c1ccc(F)cc1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is IMYXBJCYKPLIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c21-15-3-7-17(8-4-15)26-20(28)23-18(24-26)13-9-11-25(12-10-13)19(27)14-1-5-16(22)6-2-14/h1-8,13H,9-12H2,(H,23,24,28).
What are the key properties of 2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 400.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).