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Molecule
Topiroxostat
CAS: 577778-58-6 · C13H8N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 577778-58-6
- Molecular Formula
- C13H8N6
- Molecular Mass
- 248.25 g/mol
Identifiers
CAS Registry Number
577778-58-6
SMILES
N#Cc1cc(-c2nc(-c3ccncc3)n[nH]2)ccn1
InChI Key
UBVZQGOVTLIHLH-UHFFFAOYSA-N
InChI
InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
Names and Synonyms
- Topiroxostat Common Name
- 2-Pyridinecarbonitrile, 4-[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]- Synonym
- 2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]- Synonym
- 4-[3-(4-Pyridinyl)-1H-1,2,4-triazol-5-yl]-2-pyridinecarbonitrile Synonym
- 5-(2-Cyano-4-pyridyl)-3-(4-pyridyl)-1,2,4-triazole Synonym
- FYX 051 Synonym
- Topiroxostat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.25 g/mol | CAS Common Chemistry |
| 248.24900000000005 g/mol | RDKit | |
| 248.249 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=CC(=C1)C2=NN=C(N2)C=3C=CN=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=UBVZQGOVTLIHLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Topiroxostat | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.14 Ų | RDKit |
| LogP | 1.8003799999999992 | RDKit |
| 1.8004 | RDKit | |
| Molar Refractivity | 67.5597 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.08104425599998 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 |
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200 ppm
180
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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 = 248.25 g/mol. Edit any field — others recompute live.
