| CAS Number | 55847-41-1 |
| Catalog Number | AG01B7QA(AGN-PC-0WOQIC) |
| Chemical Name | 3-iodo-1-methyl-1H-1,2,4-triazole |
| IUPAC Name | 3-iodo-1-methyl-1,2,4-triazole |
| InChI | InChI=1S/C3H4IN3/c1-7-2-5-3(4)6-7/h2H,1H3 |
| InChI Key | CAEPGFNWRQDVRV-UHFFFAOYSA-N |
| MDL Number | MFCD23768907 |
| Molecular Formula | C3H4IN3 |
| Molecular Weight | 208.9884 |
| SMILES | CN1N=C(I)N=C1 |
| Synonyms | 3-iodo-1-methyl-1H-1,2,4-triazole,
55847-41-1,
SCHEMBL13187139,
ZINC38886760,
AKOS018341186,
|
| Complexity | 67.2 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 208.945g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 208.99g/mol |
| Monoisotopic Mass | 208.945g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 30.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
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Certificate of Analysis
Lot Number