| CAS Number | 1249780-66-2 |
| Catalog Number | AG01AL9T |
| Chemical Name | 1-Isopropyl-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-propan-2-yltriazole-4-carboxylic acid |
| InChI | InChI=1S/C6H9N3O2/c1-4(2)9-3-5(6(10)11)7-8-9/h3-4H,1-2H3,(H,10,11) |
| InChI Key | RUKMIOZCNDLJKL-UHFFFAOYSA-N |
| MDL Number | MFCD16666471 |
| Molecular Formula | C6H9N3O2 |
| Molecular Weight | 155.1546 |
| SMILES | CC(N1N=NC(C(O)=O)=C1)C |
| Synonyms | 1249780-66-2,
1-(PROPAN-2-YL)-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID,
1-ISOPROPYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID,
SCHEMBL6071498,
ZINC50213539,
AKOS011338337,
AB71490,
Z2510259379,
1-Isopropyl-1H-1,2,3-triazole-4-carboxylic acid, AldrichCPR,
|
| Complexity | 160 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 155.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 155.157g/mol |
| Monoisotopic Mass | 155.069g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number