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Molecule
2,4-Dihydro-4-[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]Phenyl]-2-(1-Methylpropyl)-3H-1,2,4-Triazol-3-One
CAS: 106461-41-0 · C22H27N5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106461-41-0
- Molecular Formula
- C22H27N5O2
- Molecular Mass
- 393.49 g/mol
Identifiers
CAS Registry Number
106461-41-0
SMILES
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChI Key
FFAQILVGBAELHN-UHFFFAOYSA-N
InChI
InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3
Names and Synonyms
- 2,4-Dihydro-4-[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]Phenyl]-2-(1-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-(1-methylpropyl)- Synonym
- 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one Synonym
- T 1330 Synonym
- 1-(sec-Butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one Synonym
- 2-Butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-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=NN1C(C)CC)C2=CC=C(C=C2)N3CCN(C4=CC=C(O)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFAQILVGBAELHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-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 | 3.0372000000000012 | RDKit |
| 3.0372 | RDKit | |
| Molar Refractivity | 115.35880000000006 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
