| CAS Number | 932-63-8 |
| Catalog Number | AG01BS7Z(AGN-PC-0WH68O) |
| Chemical Name | 5-Isopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| IUPAC Name | 3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one |
| InChI | InChI=1S/C5H9N3O/c1-3(2)4-6-5(9)8-7-4/h3H,1-2H3,(H2,6,7,8,9) |
| InChI Key | FXRNGWMBBYYQKS-UHFFFAOYSA-N |
| MDL Number | MFCD20049079 |
| Molecular Formula | C5H9N3O |
| Molecular Weight | 127.1445 |
| SMILES | C(C)(C)C=1NC(NN1)=O |
| Synonyms | 932-63-8,
5-isopropyl-2,4-dihydro-[1,2,4]triazol-3-one,
3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one,
SCHEMBL2625310,
SCHEMBL13709437,
SCHEMBL18922264,
ZINC34550491,
AKOS017384247,
Z2754447803,
|
| Complexity | 162 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 127.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 127.147g/mol |
| Monoisotopic Mass | 127.075g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 53.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number