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

C21H21FN4O2 — CID 91890670

IUPAC3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)c4ccc(F)cc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H21FN4O2/c1-14-2-8-18(9-3-14)26-19(23-24-21(26)28)15-10-12-25(13-11-15)20(27)16-4-6-17(22)7-5-16/h2-9,15H,10-13H2,1H3,(H,24,28)
InChIKeyFTSJXKDYOZBMFY-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.03
Rot. Bonds3

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

3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91890670) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91890670
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)c4ccc(F)cc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H21FN4O2/c1-14-2-8-18(9-3-14)26-19(23-24-21(26)28)15-10-12-25(13-11-15)20(27)16-4-6-17(22)7-5-16/h2-9,15H,10-13H2,1H3,(H,24,28)
InChIKeyFTSJXKDYOZBMFY-UHFFFAOYSA-N
XLogP3.03
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91890670) is 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-n2c(C3CCN(C(=O)c4ccc(F)cc4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is FTSJXKDYOZBMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-2-8-18(9-3-14)26-19(23-24-21(26)28)15-10-12-25(13-11-15)20(27)16-4-6-17(22)7-5-16/h2-9,15H,10-13H2,1H3,(H,24,28).
What are the key properties of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 380.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).