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

C22H23FN4O3 — CID 91809971

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H23FN4O3/c1-30-19-4-2-3-17(13-19)21(28)26-11-9-16(10-12-26)20-24-25-22(29)27(20)14-15-5-7-18(23)8-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,25,29)
InChIKeyTVMGZLVHJITNAN-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.79
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91809971) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91809971
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H23FN4O3/c1-30-19-4-2-3-17(13-19)21(28)26-11-9-16(10-12-26)20-24-25-22(29)27(20)14-15-5-7-18(23)8-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,25,29)
InChIKeyTVMGZLVHJITNAN-UHFFFAOYSA-N
XLogP2.79
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-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 4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91809971) is 4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is COc1cccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is TVMGZLVHJITNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-30-19-4-2-3-17(13-19)21(28)26-11-9-16(10-12-26)20-24-25-22(29)27(20)14-15-5-7-18(23)8-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,25,29).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 410.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).