| CAS Number | 1154372-75-4 |
| Catalog Number | AG01A8C3 |
| Chemical Name | 1-(2-chlorophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C12H12ClN3O2/c1-2-5-10-14-11(12(17)18)15-16(10)9-7-4-3-6-8(9)13/h3-4,6-7H,2,5H2,1H3,(H,17,18) |
| InChI Key | NSTZAOSCRNFQPX-UHFFFAOYSA-N |
| MDL Number | MFCD12106502 |
| Molecular Formula | C12H12ClN3O2 |
| Molecular Weight | 265.6956 |
| SMILES | CCCC1N(C2=C(Cl)C=CC=C2)N=C(C(O)=O)N=1 |
| Synonyms | 1-(2-chlorophenyl)-5-propyl-1H-1,2,4-triazole-3-carboxylic acid,
1154372-75-4,
AC1Q2V1E,
CTK6D5036,
ZINC36879227,
AKOS009845460,
MCULE-8662534687,
NE21711,
EN300-61270,
Z1270387254,
|
| Complexity | 303 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.697g/mol |
| Monoisotopic Mass | 265.062g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
Lot Number