| CAS Number | 1350521-71-9 |
| Catalog Number | AG00J2PN(AGN-PC-0WB61G) |
| Chemical Name | 3-Bromo-1-methyl-1H-1,2,4-triazole-5-carbonitrile |
| IUPAC Name | 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile |
| InChI | InChI=1S/C4H3BrN4/c1-9-3(2-6)7-4(5)8-9/h1H3 |
| InChI Key | SADMJXPDCHSGRM-UHFFFAOYSA-N |
| MDL Number | MFCD20502412 |
| Molecular Formula | C4H3BrN4 |
| Molecular Weight | 186.9974 |
| SMILES | N1C(Br)=NN(C)C=1C#N |
| Synonyms | 3-bromo-1-methyl-1H-1,2,4-triazole-5-carbonitrile,
1350521-71-9,
ZX-CM010325,
MFCD20502412,
ZINC71372421,
AKOS027426382,
FCH1418066,
Y-8185,
4045498-25G,
3-Bromo-1-methyl-1H-1,2,4-triazole-5-carbonitrile, AldrichCPR,
|
| Complexity | 150 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 185.954g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 187g/mol |
| Monoisotopic Mass | 185.954g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number