| CAS Number | 1016753-56-2 |
| Catalog Number | AG01A98T(AGN-PC-0WO111) |
| Chemical Name | 3-fluoro-4-[(1H-1,2,4-triazol-1-yl)methyl]benzonitrile |
| IUPAC Name | 3-fluoro-4-(1,2,4-triazol-1-ylmethyl)benzonitrile |
| InChI | InChI=1S/C10H7FN4/c11-10-3-8(4-12)1-2-9(10)5-15-7-13-6-14-15/h1-3,6-7H,5H2 |
| InChI Key | IWTQLSOPBOQQGY-UHFFFAOYSA-N |
| MDL Number | MFCD09929146 |
| Molecular Formula | C10H7FN4 |
| Molecular Weight | 202.1878 |
| SMILES | FC1=C(CN2N=CN=C2)C=CC(C#N)=C1 |
| Synonyms | 3-fluoro-4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile,
1016753-56-2,
AC1Q4L7R,
CHEMBL3452196,
ZINC19426355,
AKOS000166761,
MCULE-3068567795,
NE24754,
EN300-64476,
Z1222283849,
3-fluoro-4-[(1H-1,2,4-triazol-1-yl)methyl]benzonitrile,
|
| Complexity | 261 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 202.065g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 202.192g/mol |
| Monoisotopic Mass | 202.065g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
Lot Number