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Molecule
(3-Exo)-3-[3-Methyl-5-(1-Methylethyl)-4H-1,2,4-Triazol-4-Yl]-8-(Phenylmethyl)-8-Azabicyclo[3.2.1]Octane
CAS: 423165-13-3 · C20H28N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 423165-13-3
- Molecular Formula
- C20H28N4
- Molecular Mass
- 324.47 g/mol
Identifiers
CAS Registry Number
423165-13-3
SMILES
Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChI Key
YHGHRIAZABSSGB-REPLKXPHNA-N
InChI
InChI=1/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3/t17-,18+,19-
Names and Synonyms
- (3-Exo)-3-[3-Methyl-5-(1-Methylethyl)-4H-1,2,4-Triazol-4-Yl]-8-(Phenylmethyl)-8-Azabicyclo[3.2.1]Octane Systematic Name
- 8-Azabicyclo[3.2.1]octane, 3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-, (3-exo)- Synonym
- (3-exo)-3-[3-Methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-8-azabicyclo[3.2.1]octane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.47 g/mol | CAS Common Chemistry |
| 324.472 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(N(C1C)C2CC3N(CC=4C=CC=CC4)C(CC3)C2)C(C)C | CAS Common Chemistry |
| InChI | InChI=1/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3/t17-,18+,19- | CAS Common Chemistry |
| InChI Key | InChIKey=YHGHRIAZABSSGB-REPLKXPHNA-N | CAS Common Chemistry |
| Melting Point | 148.9 °C | CAS Common Chemistry |
| Name | (3-exo)-3-[3-Methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-8-azabicyclo[3.2.1]octane | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.95 Ų | RDKit |
| 30.74 Ų | chempirical lib | |
| LogP | 4.078020000000003 | RDKit |
| 4.078 | RDKit | |
| 3.96 | chempirical lib | |
| Molar Refractivity | 95.91400000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 324.231396896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
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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 = 324.47 g/mol. Edit any field — others recompute live.
