| CAS Number | 1154101-06-0 |
| Catalog Number | AG01AAHB |
| Chemical Name | 1-(2,6-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-6(11)3-2-4-7(8)12/h2-4H,1H3,(H,16,17) |
| InChI Key | MADPRXZRBSFAKV-UHFFFAOYSA-N |
| MDL Number | MFCD12106486 |
| Molecular Formula | C10H7Cl2N3O2 |
| Molecular Weight | 272.0875 |
| SMILES | CC1N(C2=C(Cl)C=CC=C2Cl)N=C(C(O)=O)N=1 |
| Synonyms | 1-(2,6-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid,
1154101-06-0,
AC1Q2OTV,
ZINC36879147,
AKOS009845457,
MCULE-6327887183,
NE30879,
EN300-68622,
Z1259273170,
|
| Complexity | 295 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 270.992g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 272.085g/mol |
| Monoisotopic Mass | 270.992g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
Lot Number