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Molecule
2,4-Dihydro-4-[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]Phenyl]-2-(2-Methylpropyl)-3H-1,2,4-Triazol-3-One
CAS: 89848-21-5 · C22H27N5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89848-21-5
- Molecular Formula
- C22H27N5O2
- Molecular Mass
- 393.49 g/mol
Identifiers
CAS Registry Number
89848-21-5
SMILES
CC(C)Cn1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChI Key
XPZRNHUZSSKNRD-UHFFFAOYSA-N
InChI
InChI=1S/C22H27N5O2/c1-17(2)15-27-22(29)26(16-23-27)20-5-3-18(4-6-20)24-11-13-25(14-12-24)19-7-9-21(28)10-8-19/h3-10,16-17,28H,11-15H2,1-2H3
Names and Synonyms
- 2,4-Dihydro-4-[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]Phenyl]-2-(2-Methylpropyl)-3H-1,2,4-Triazol-3-One Synonym
- 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)- Synonym
- 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-3H-1,2,4-triazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.49 g/mol | CAS Common Chemistry |
| 393.49100000000016 g/mol | RDKit | |
| 393.491 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C=NN1CC(C)C)C2=CC=C(C=C2)N3CCN(C4=CC=C(O)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H27N5O2/c1-17(2)15-27-22(29)26(16-23-27)20-5-3-18(4-6-20)24-11-13-25(14-12-24)19-7-9-21(28)10-8-19/h3-10,16-17,28H,11-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPZRNHUZSSKNRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-3H-1,2,4-triazol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.53 Ų | RDKit |
| LogP | 2.722200000000001 | RDKit |
| 2.7222 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 115.19480000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 393.216475104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 393.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H27N5O2.
