| CAS Number | 1017423-18-5 |
| Catalog Number | AG019WFE |
| Chemical Name | 2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]acetic acid |
| IUPAC Name | 2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetic acid |
| InChI | InChI=1S/C12H13N3O2/c1-8-3-5-10(6-4-8)15-9(2)11(13-14-15)7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17) |
| InChI Key | CMXKUAOBCUZCOQ-UHFFFAOYSA-N |
| MDL Number | MFCD10003257 |
| Molecular Formula | C12H13N3O2 |
| Molecular Weight | 231.2505 |
| SMILES | CC1N(C2=CC=C(C)C=C2)N=NC=1CC(O)=O |
| Synonyms | 2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]acetic acid,
1017423-18-5,
AC1Q2EZT,
CTK7J2608,
ZINC11888023,
AKOS002676491,
MCULE-7878313815,
NE42588,
EN300-51787,
Z744781040,
[5-methyl-1-(4-methylphenyl)-1h-1,2,3-triazol-4-yl]acetic acid,
|
| Complexity | 277 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.255g/mol |
| Monoisotopic Mass | 231.101g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number