Basic information
- CAS
120924-80-3- Standard SMILES
CC(C(O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O- InChIKey
HFGZFHCWKKQGIS-UHFFFAOYSA-N- Molecular formula
- C13H15F2N3O3S
- Average molar mass
- 331.34 g/mol
- Monoisotopic mass
- 331.08021885
Names & identifiers
- Preferred name
- 2-(2,4-Difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
- IUPAC
- 2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
- English name
- Threo-2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
- Molecular formula
- C13H15F2N3O3S
- Molecular weight
- 331.34
Names & synonyms
2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol2-(2,4-Difluorophenyl)-3-Methylsulfonyl-1-(1,2,4-Triazol-1-ylButan-2-Ol121650-83-7CHEMBL175050SCHEMBL1455652DTXSID90923916(2S,3S)-2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-olGENACONAZOLE (RR(+) ISOMER)2-(2,4-Difluorophenyl)-3-(methanesulfonyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-olAids007341Aids-007341Rac-(2R*,3R*)-2-(2,4-difluorophenyl)-3-(methylsulfonyl)-1-(1,2,4-triazol-1-yl)-2-butanol
Show more names
1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-[(1R)-1-(methylsulfonyl)ethyl]-, (αR)-rel-
Database identifiers
- CAS
120924-80-3、121650-83-7
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 487
Physicochemical properties
- Boiling point
- 594.3 · 594.3±60.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 11.11 · 11.11±0.29(Predicted)
- FDA UNII
- 1 BFZ5CM687 · 1BFZ5CM687
Chemistry & industry
Applications
UsesSM-8668 is an effective orally active antifungal agent, with median effective doses (ED50) of 0.18, 3.7, and 5.9 mg/kg for systemic candidiasis, aspergillosis, and cryptococcosis in mice, respectively. Pharmacokinetic studies in mice and rats indicate that SM-8668 has a long half-life and a high total exposure. SM-8668 can be used in anti-infective research[1].
Suppliers4 total
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…