| CAS Number | 1154206-19-5 |
| Catalog Number | AG01AAJL |
| Chemical Name | 1-(2,6-dichlorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C12H11Cl2N3O2/c1-6(2)11-15-10(12(18)19)16-17(11)9-7(13)4-3-5-8(9)14/h3-6H,1-2H3,(H,18,19) |
| InChI Key | MJHINSZPNGBKAQ-UHFFFAOYSA-N |
| MDL Number | MFCD12694829 |
| Molecular Formula | C12H11Cl2N3O2 |
| Molecular Weight | 300.1406 |
| SMILES | CC(C1N(C2=C(Cl)C=CC=C2Cl)N=C(C(O)=O)N=1)C |
| Synonyms | 1-(2,6-dichlorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid,
1154206-19-5,
AC1Q1OWL,
ZINC36879778,
AKOS009845285,
MCULE-8078654356,
NE25247,
EN300-68793,
Z1259273174,
|
| Complexity | 333 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 299.023g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 300.139g/mol |
| Monoisotopic Mass | 299.023g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
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Certificate of Analysis
Lot Number