5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one

C23H23N3O3 — CID 139316440

IUPAC5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one
SMILESCN1C(=O)N([C@H]2C=CC=C[C@@H]2c2ccccc2)N(CC(=O)c2ccccc2)C1O
InChIInChI=1S/C23H23N3O3/c1-24-22(28)25(16-21(27)18-12-6-3-7-13-18)26(23(24)29)20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-15,19-20,22,28H,16H2,1H3/t19-,20+,22?/m1/s1
InChIKeyUHXUSFXYTUFJKT-MFCMXAAESA-N
MW389.46 g/mol
LogP3.01
Rot. Bonds5

About 5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one

5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one (PubChem CID 139316440) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one
PubChem CID139316440
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one
SMILESCN1C(=O)N([C@H]2C=CC=C[C@@H]2c2ccccc2)N(CC(=O)c2ccccc2)C1O
InChIInChI=1S/C23H23N3O3/c1-24-22(28)25(16-21(27)18-12-6-3-7-13-18)26(23(24)29)20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-15,19-20,22,28H,16H2,1H3/t19-,20+,22?/m1/s1
InChIKeyUHXUSFXYTUFJKT-MFCMXAAESA-N
XLogP3.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

5-Cyclohexyl-3-[2-(3-fluorophenyl)-2-oxoethyl]-2-hydroxy-1,5-dimethylimidazolidin-4-one
CID 138510015
4-Methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione
CID 134865408
Diethyl 4-cyclohexyl-3-(4-methylbenzoyl)-5-phenyl-1,2,4-triazolidine-1,2-dicarboxylate
CID 288523
1-[(5S)-5-benzyl-2,2,3-trimethyl-4-oxoimidazolidin-1-yl]-2-phenylethane-1,2-dione
CID 14682588
5-Acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 18722093
5-Cyclohexyl-1,5-dimethyl-3-(2-oxo-2-phenylethyl)imidazolidine-2,4-dione
CID 78324820
5-Acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane
CID 90908640
5-Cyclohexyl-1-ethyl-5-methyl-3-(2-oxo-2-phenylethyl)imidazolidine-2,4-dione
CID 118599494
5-Cyclobutyl-2-hydroxy-1,5-dimethyl-3-phenacylimidazolidin-4-one
CID 123374674
5-But-3-en-2-yl-2-hydroxy-1,5-dimethyl-3-phenacylimidazolidin-4-one
CID 123561416
5-(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-hydroxy-1,5-dimethyl-3-phenacylimidazolidin-4-one
CID 132214763
5-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-1,5-dimethyl-3-phenacylimidazolidin-4-one
CID 132214768

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one (CID 139316440) is 5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one is CN1C(=O)N([C@H]2C=CC=C[C@@H]2c2ccccc2)N(CC(=O)c2ccccc2)C1O.
What is the InChIKey of 5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one?
The InChIKey is UHXUSFXYTUFJKT-MFCMXAAESA-N. The full InChI is InChI=1S/C23H23N3O3/c1-24-22(28)25(16-21(27)18-12-6-3-7-13-18)26(23(24)29)20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-15,19-20,22,28H,16H2,1H3/t19-,20+,22?/m1/s1.
What are the key properties of 5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one?
5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one has a molecular weight of 389.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 139316440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).