| CAS Number | 1343789-51-4 |
| Catalog Number | AG01C4JB |
| Chemical Name | 2-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid |
| IUPAC Name | 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid |
| InChI | InChI=1S/C8H11N3O2/c1-11-6(4-7(12)13)9-8(10-11)5-2-3-5/h5H,2-4H2,1H3,(H,12,13) |
| InChI Key | NYDJXTARNCUGMT-UHFFFAOYSA-N |
| MDL Number | MFCD16859019 |
| Molecular Formula | C8H11N3O2 |
| Molecular Weight | 181.1918 |
| SMILES | CN1C(CC(O)=O)=NC(C2CC2)=N1 |
| Synonyms | 2-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid,
1343789-51-4,
MFCD16859019,
ZINC54698484,
AKOS012013245,
Z2418194250,
2-(3-Cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl) acetic acid,
|
| Complexity | 217 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 181.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.195g/mol |
| Monoisotopic Mass | 181.085g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.1 |
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Lot Number