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Molecule
Isavuconazole
CAS: 241479-67-4 · C22H17F2N5OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 241479-67-4
- Molecular Formula
- C22H17F2N5OS
- Molecular Mass
- 437.48 g/mol
Identifiers
CAS Registry Number
241479-67-4
SMILES
C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChI Key
DDFOUSQFMYRUQK-RCDICMHDSA-N
InChI
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
Names and Synonyms
- Isavuconazole Synonym
- Benzonitrile, 4-[2-[(1R,2R)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]- Synonym
- 4-[2-[(1R,2R)-2-(2,5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile Synonym
- 1-[(2R,3R)-3-[4-(4-Cyanophenyl)thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole Synonym
- RO 0094815 Synonym
- (2R,3R)-3-[4-(4-Cyanophenyl)thiazol-2-yl]-2-(2,5-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol Synonym
- BAL 4815 Synonym
- Isavuconazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.48 g/mol | CAS Common Chemistry |
| 437.4750000000001 g/mol | RDKit | |
| 437.475 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C=2N=C(SC2)C(C)C(O)(C3=CC(F)=CC=C3F)CN4N=CN=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDFOUSQFMYRUQK-RCDICMHDSA-N | CAS Common Chemistry |
| Name | Isavuconazole | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 87.61999999999999 Ų | RDKit |
| 87.62 Ų | RDKit | |
| 80.98 Ų | chempirical lib | |
| LogP | 4.242980000000002 | RDKit |
| 4.243 | RDKit | |
| Molar Refractivity | 110.95680000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 437.1121876040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 437.48 g/mol. Edit any field — others recompute live.
