| CAS Number | 1152849-82-5 |
| Catalog Number | AG019S2Z |
| Chemical Name | 3-(4-iodophenyl)-5-methyl-1H-1,2,4-triazole |
| IUPAC Name | 3-(4-iodophenyl)-5-methyl-1H-1,2,4-triazole |
| InChI | InChI=1S/C9H8IN3/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13) |
| InChI Key | WTVAFLGPWTUWIS-UHFFFAOYSA-N |
| MDL Number | MFCD20441757 |
| Molecular Formula | C9H8IN3 |
| Molecular Weight | 285.0844 |
| SMILES | CC1NN=C(C2=CC=C(I)C=C2)N=1 |
| Synonyms | 3-(4-iodophenyl)-5-methyl-1H-1,2,4-triazole,
1152849-82-5,
ZINC34979014,
AKOS008124770,
AKOS009351291,
MCULE-1986178678,
NE22017,
EN300-91606,
Z1262691658,
3-(4-Iodo-phenyl)-5-methyl-1H-[1,2,4]triazole,
|
| Complexity | 168 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.976g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.088g/mol |
| Monoisotopic Mass | 284.976g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number