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

C21H21FN4O2 — CID 137299324

IUPAC5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCCC(c2nn(-c3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C21H21FN4O2/c22-17-10-8-15(9-11-17)13-19(27)25-12-4-5-16(14-25)20-23-21(28)26(24-20)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,23,24,28)
InChIKeyIALXIWNPBCBLBQ-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.65
Rot. Bonds4

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

5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 137299324) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID137299324
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCCC(c2nn(-c3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C21H21FN4O2/c22-17-10-8-15(9-11-17)13-19(27)25-12-4-5-16(14-25)20-23-21(28)26(24-20)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,23,24,28)
InChIKeyIALXIWNPBCBLBQ-UHFFFAOYSA-N
XLogP2.65
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.65
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-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one (CID 137299324) is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one is O=C(Cc1ccc(F)cc1)N1CCCC(c2nn(-c3ccccc3)c(=O)[nH]2)C1.
What is the InChIKey of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is IALXIWNPBCBLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-17-10-8-15(9-11-17)13-19(27)25-12-4-5-16(14-25)20-23-21(28)26(24-20)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,23,24,28).
What are the key properties of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 380.42 g/mol, XLogP of 2.65, 4 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-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).