(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butyronitrile

HCID 9860445
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Basic information

CAS
170862-36-9
Standard SMILES
C[C@@H](C#N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey
ZURMGBIMFHVPNC-TVQRCGJNSA-N
Molecular formula
C13H12F2N4O
Average molar mass
278.26 g/mol
Monoisotopic mass
278.09791744

Names & identifiers

Preferred name
(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butyronitrile
IUPAC
(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
English name
(αS,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile
Molecular formula
C13H12F2N4O
Molecular weight
278.26

Names & synonyms

170862-36-9(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butyronitrileDTXSID80432007RefChem:207079DTXCID40382837(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-Methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile(2S,3R)-3-(2,4-DIFLUOROPHENYL)-3-HYDROXY-2-METHYL-4-(1,2,4-TRIAZOL-1-YL)BUTANENITRILE(aS,bR)-b-(2,4-Difluorophenyl)-b-hydroxy-a-methyl-1H-1,2,4-triazole-1-butanenitrile[R-(R*,S*)]-beta-(2,4-Difluorophenyl)-beta-hydroxy-alpha-methyl-1H-1,2,4-triazole-1-butanenitrile(ALPHAS,BETAR)-BETA-(2,4-DIFLUOROPHENYL)-BETA-HYDROXY-ALPHA-METHYL-1H-1,2,4-TRIAZOLE-1-BUTANENITRILE(|AS,|AR)-|A-(2,4-Difluorophenyl)-|A-hydroxy-|A-methyl-1H-1,2,4-triazole-1-butanenitrileRW9C9R5JXT
Show more names
(αS,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile[R-(R*,S*)]-β-(2,4-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile1H-1,2,4-Triazole-1-butanenitrile, β-(2,4-difluorophenyl)-β-hydroxy-α-methyl-, (αS,βR)-
SCHEMBL6629294ZURMGBIMFHVPNC-TVQRCGJNSA-NEX-A153781H-1,2,4-Triazole-1-butanenitrile, beta-(2,4-difluorophenyl)-beta-hydroxy-alpha-methyl-, (alphaS,betaR)-1H-1,2,4-Triazole-1-butanenitrile, beta-(2,4-difluorophenyl)-beta-hydroxy-alpha-methyl-, [R-(R*,S*)]-3-(2,4-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile, (2S,3R)-

Database identifiers

CAS
170862-36-9
PubChem CID
9860445
DTXSID
DTXSID80432007
UNII
RW9C9R5JXT
Nikkaji
J981.204K

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
74.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
4
Heavy atoms
20

Physicochemical properties

Melting point
178 · 178-182 °C(Solv: isopropanol (67-63-0))
Boiling point
522.5 · 522.5±60.0 °C(Predicted)
Density
1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.
-20 °C · -20°C Freezer
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Solid

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Applications

Uses(αS,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile is used in the preparation of triazole antifungal agents.

Upstream & downstream products

Downstream products

Suppliers28 total

山东艾斯曼新材料有限公司13698626386 13698626386
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+86-13382787392 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]

Related reactions

6 records
New reaction record

Compound notes

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