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

C20H21FN4O — CID 95558060

IUPAC2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cccc(F)c2)nc([C@H]2CCCNC2)n1-c1ccccc1
InChIInChI=1S/C20H21FN4O/c21-17-8-4-6-15(12-17)14-24-20(26)25(18-9-2-1-3-10-18)19(23-24)16-7-5-11-22-13-16/h1-4,6,8-10,12,16,22H,5,7,11,13-14H2/t16-/m0/s1
InChIKeyLQWFMXCWEYOHOI-INIZCTEOSA-N
MW352.41 g/mol
LogP2.69
Rot. Bonds4

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

2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95558060) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95558060
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cccc(F)c2)nc([C@H]2CCCNC2)n1-c1ccccc1
InChIInChI=1S/C20H21FN4O/c21-17-8-4-6-15(12-17)14-24-20(26)25(18-9-2-1-3-10-18)19(23-24)16-7-5-11-22-13-16/h1-4,6,8-10,12,16,22H,5,7,11,13-14H2/t16-/m0/s1
InChIKeyLQWFMXCWEYOHOI-INIZCTEOSA-N
XLogP2.69
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one (CID 95558060) is 2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one is O=c1n(Cc2cccc(F)c2)nc([C@H]2CCCNC2)n1-c1ccccc1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is LQWFMXCWEYOHOI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21FN4O/c21-17-8-4-6-15(12-17)14-24-20(26)25(18-9-2-1-3-10-18)19(23-24)16-7-5-11-22-13-16/h1-4,6,8-10,12,16,22H,5,7,11,13-14H2/t16-/m0/s1.
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 352.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95558060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).