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Molecule
(Αs,Βr)-Β-(2,5-Difluorophenyl)-Β-Hydroxy-Α-Methyl-1H-1,2,4-Triazole-1-Butanenitrile
CAS: 241479-74-3 · C13H12F2N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 241479-74-3
- Molecular Formula
- C13H12F2N4O
- Molecular Mass
- 278.26 g/mol
Identifiers
CAS Registry Number
241479-74-3
SMILES
C[C@@H](C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChI Key
SYSUFNUKZJVPBI-TVQRCGJNSA-N
InChI
InChI=1S/C13H12F2N4O/c1-9(5-16)13(20,6-19-8-17-7-18-19)11-4-10(14)2-3-12(11)15/h2-4,7-9,20H,6H2,1H3/t9-,13+/m0/s1
Names and Synonyms
- (Αs,Βr)-Β-(2,5-Difluorophenyl)-Β-Hydroxy-Α-Methyl-1H-1,2,4-Triazole-1-Butanenitrile Synonym
- 1H-1,2,4-Triazole-1-butanenitrile, β-(2,5-difluorophenyl)-β-hydroxy-α-methyl-, (αS,βR)- Synonym
- (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.26 g/mol | CAS Common Chemistry |
| 278.262 g/mol | RDKit | |
| 279.27 g/mol | chempirical lib | |
| Canonical SMILES | N#CC(C)C(O)(C1=CC(F)=CC=C1F)CN2N=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12F2N4O/c1-9(5-16)13(20,6-19-8-17-7-18-19)11-4-10(14)2-3-12(11)15/h2-4,7-9,20H,6H2,1H3/t9-,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SYSUFNUKZJVPBI-TVQRCGJNSA-N | CAS Common Chemistry |
| Name | (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.72999999999999 Ų | RDKit |
| 74.73 Ų | RDKit | |
| 68.62 Ų | chempirical lib | |
| LogP | 1.6037800000000002 | RDKit |
| 1.6038 | RDKit | |
| 1.58 | chempirical lib | |
| Molar Refractivity | 65.05380000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 278.097917444 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 |
|---|
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 = 278.26 g/mol. Edit any field — others recompute live.
