| CAS Number | 20725-36-4 |
| Catalog Number | AG019V2N |
| Chemical Name | 1-(4-iodophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-(4-iodophenyl)-5-methyltriazole-4-carboxylic acid |
| InChI | InChI=1S/C10H8IN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16) |
| InChI Key | CHOVDBQJVBKCBR-UHFFFAOYSA-N |
| MDL Number | MFCD09040633 |
| Molecular Formula | C10H8IN3O2 |
| Molecular Weight | 329.0939 |
| SMILES | CC1N(C2=CC=C(I)C=C2)N=NC=1C(O)=O |
| Synonyms | 1-(4-iodophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid,
20725-36-4,
AC1Q2FNZ,
CTK7J1189,
ZINC14093439,
AKOS009118319,
MCULE-1855117342,
NE50493,
EN300-43548,
Z235344687,
1-(4-iodophenyl)-5-methyl-1h-[1,2,3]-triazole-4-carboxylic acid,
1-(4-Iodophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid, AldrichCPR,
|
| Complexity | 269 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 328.966g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 329.097g/mol |
| Monoisotopic Mass | 328.966g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number