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

C20H19FN4O2 — CID 91809760

IUPAC3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(c1cccc(F)c1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C20H19FN4O2/c21-16-6-4-5-15(13-16)19(26)24-11-9-14(10-12-24)18-22-23-20(27)25(18)17-7-2-1-3-8-17/h1-8,13-14H,9-12H2,(H,23,27)
InChIKeyWIKDVOZJQBQPQZ-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.72
Rot. Bonds3

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

3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 91809760) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID91809760
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(c1cccc(F)c1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C20H19FN4O2/c21-16-6-4-5-15(13-16)19(26)24-11-9-14(10-12-24)18-22-23-20(27)25(18)17-7-2-1-3-8-17/h1-8,13-14H,9-12H2,(H,23,27)
InChIKeyWIKDVOZJQBQPQZ-UHFFFAOYSA-N
XLogP2.72
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 91809760) is 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is O=C(c1cccc(F)c1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is WIKDVOZJQBQPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c21-16-6-4-5-15(13-16)19(26)24-11-9-14(10-12-24)18-22-23-20(27)25(18)17-7-2-1-3-8-17/h1-8,13-14H,9-12H2,(H,23,27).
What are the key properties of 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 366.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).