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

C21H23FN4O — CID 71793778

IUPAC5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(Cc3ccc(F)cc3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H23FN4O/c1-24-21(27)26(19-5-3-2-4-6-19)20(23-24)17-11-13-25(14-12-17)15-16-7-9-18(22)10-8-16/h2-10,17H,11-15H2,1H3
InChIKeyFANIIICFHBPEPT-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.09
Rot. Bonds4

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

5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 71793778) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID71793778
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(Cc3ccc(F)cc3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H23FN4O/c1-24-21(27)26(19-5-3-2-4-6-19)20(23-24)17-11-13-25(14-12-17)15-16-7-9-18(22)10-8-16/h2-10,17H,11-15H2,1H3
InChIKeyFANIIICFHBPEPT-UHFFFAOYSA-N
XLogP3.09
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 71793778) is 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(Cc3ccc(F)cc3)CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is FANIIICFHBPEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-24-21(27)26(19-5-3-2-4-6-19)20(23-24)17-11-13-25(14-12-17)15-16-7-9-18(22)10-8-16/h2-10,17H,11-15H2,1H3.
What are the key properties of 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 366.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71793778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).