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

C21H24N4O2 — CID 95555587

IUPAC2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESO=c1n(CCOc2ccccc2)nc([C@@H]2CCCNC2)n1-c1ccccc1
InChIInChI=1S/C21H24N4O2/c26-21-24(14-15-27-19-11-5-2-6-12-19)23-20(17-8-7-13-22-16-17)25(21)18-9-3-1-4-10-18/h1-6,9-12,17,22H,7-8,13-16H2/t17-/m1/s1
InChIKeyDIVBIDBXWKYBCM-QGZVFWFLSA-N
MW364.45 g/mol
LogP2.58
Rot. Bonds6

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

2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95555587) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95555587
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESO=c1n(CCOc2ccccc2)nc([C@@H]2CCCNC2)n1-c1ccccc1
InChIInChI=1S/C21H24N4O2/c26-21-24(14-15-27-19-11-5-2-6-12-19)23-20(17-8-7-13-22-16-17)25(21)18-9-3-1-4-10-18/h1-6,9-12,17,22H,7-8,13-16H2/t17-/m1/s1
InChIKeyDIVBIDBXWKYBCM-QGZVFWFLSA-N
XLogP2.58
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
CID 56701034
2-[(4-fluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56867287
2-(naphthalen-1-ylmethyl)-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56871829
2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558845
2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558060
2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154885697
2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56875766
2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95525110
2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154892402
N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide
CID 95709625
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95559144
4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one
CID 95218629

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one (CID 95555587) is 2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one is O=c1n(CCOc2ccccc2)nc([C@@H]2CCCNC2)n1-c1ccccc1.
What is the InChIKey of 2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is DIVBIDBXWKYBCM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-21-24(14-15-27-19-11-5-2-6-12-19)23-20(17-8-7-13-22-16-17)25(21)18-9-3-1-4-10-18/h1-6,9-12,17,22H,7-8,13-16H2/t17-/m1/s1.
What are the key properties of 2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 364.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95555587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).