| CAS Number | 1420537-71-8 |
| Catalog Number | AG00HWAL(AGN-PC-0WARY5) |
| Chemical Name | 3-methyl-4-(3-nitrophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one |
| IUPAC Name | 3-methyl-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one |
| InChI | InChI=1S/C9H8N4O3/c1-6-10-11-9(14)12(6)7-3-2-4-8(5-7)13(15)16/h2-5H,1H3,(H,11,14) |
| InChI Key | IKCAIMXHAJUZKD-UHFFFAOYSA-N |
| MDL Number | MFCD22689146 |
| Molecular Formula | C9H8N4O3 |
| Molecular Weight | 220.1848 |
| SMILES | O=[N+]([O-])C2(=CC(N1(C(=O)NN=C1C))=CC=C2) |
| Synonyms | 1420537-71-8,
3-methyl-4-(3-nitrophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one,
3-Methyl-4-(3-nitrophenyl)-1H-1,2,4-triazol-5(4H)-one,
KS-00001U6G,
ZX-RL000646,
MFCD22689146,
ZINC91293232,
AKOS016028439,
OR303126,
1X-0276,
2,4-dihydro-5-methyl-4-(3-nitrophenyl)-3H-1,2,4-Triazol-3-one,
|
| Complexity | 349 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.188g/mol |
| Monoisotopic Mass | 220.06g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 90.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number