| CAS Number | 90840-19-0 |
| Catalog Number | AG01C30O(AGN-PC-0HVILC) |
| Chemical Name | 4-benzyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one |
| IUPAC Name | 4-benzyl-3-methyl-1H-1,2,4-triazol-5-one |
| InChI | InChI=1S/C10H11N3O/c1-8-11-12-10(14)13(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,14) |
| InChI Key | MXIQZWYHVWJYIP-UHFFFAOYSA-N |
| MDL Number | MFCD22393499 |
| Molecular Formula | C10H11N3O |
| Molecular Weight | 189.2138 |
| SMILES | CC1N(CC2=CC=CC=C2)C(=O)NN=1 |
| Synonyms | 4-benzyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one,
90840-19-0,
SCHEMBL12692930,
ZINC144738108,
|
| Complexity | 256 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 189.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.218g/mol |
| Monoisotopic Mass | 189.09g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 44.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number