| CAS Number | 1087792-43-5 |
| Catalog Number | AG019MZA(AGN-PC-0WOAOU) |
| Chemical Name | 3-chloro-5-phenyl-4-(propan-2-yl)-4H-1,2,4-triazole |
| IUPAC Name | 3-chloro-5-phenyl-4-propan-2-yl-1,2,4-triazole |
| InChI | InChI=1S/C11H12ClN3/c1-8(2)15-10(13-14-11(15)12)9-6-4-3-5-7-9/h3-8H,1-2H3 |
| InChI Key | LNJVYAJPRZHFJW-UHFFFAOYSA-N |
| MDL Number | MFCD11099607 |
| Molecular Formula | C11H12ClN3 |
| Molecular Weight | 221.6861 |
| SMILES | CC(N1C(C2=CC=CC=C2)=NN=C1Cl)C |
| Synonyms | 3-chloro-5-phenyl-4-(propan-2-yl)-4H-1,2,4-triazole,
1087792-43-5,
3-chloro-4-isopropyl-5-phenyl-4H-1,2,4-triazole,
AC1Q1Q0Q,
CTK6A9470,
ZINC32627392,
AKOS009321488,
MCULE-3400399523,
NE47971,
EN300-38996,
Z394693526,
|
| Complexity | 204 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.688g/mol |
| Monoisotopic Mass | 221.072g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 30.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number