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Molecule
2,4-Dihydro-4-[4-[4-(4-Methoxyphenyl)-1-Piperazinyl]Phenyl]-2-(1-Methylpropyl)-3H-1,2,4-Triazol-3-One
CAS: 252964-68-4 · C23H29N5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 252964-68-4
- Molecular Formula
- C23H29N5O2
- Molecular Mass
- 407.52 g/mol
Identifiers
CAS Registry Number
252964-68-4
SMILES
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O
InChI Key
IVIVGYTUQVJVPF-UHFFFAOYSA-N
InChI
InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3
Names and Synonyms
- 2,4-Dihydro-4-[4-[4-(4-Methoxyphenyl)-1-Piperazinyl]Phenyl]-2-(1-Methylpropyl)-3H-1,2,4-Triazol-3-One Systematic Name
- 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)- Synonym
- 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one Synonym
- 2-Butan-2-yl-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.52 g/mol | CAS Common Chemistry |
| 407.5180000000002 g/mol | RDKit | |
| 407.518 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C=NN1C(C)CC)C2=CC=C(C=C2)N3CCN(C4=CC=C(OC)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IVIVGYTUQVJVPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-191 °C | CAS Common Chemistry |
| Name | 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.53000000000001 Ų | RDKit |
| 55.53 Ų | RDKit | |
| LogP | 3.340200000000002 | RDKit |
| 3.3402 | RDKit | |
| 3.12 | chempirical lib | |
| Molar Refractivity | 120.24600000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 407.232125168 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
180
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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 = 407.52 g/mol. Edit any field — others recompute live.
