| CAS Number | 1087784-52-8 |
| Catalog Number | AG019MZ7 |
| Chemical Name | 3-chloro-4,5-bis(2-methylphenyl)-4H-1,2,4-triazole |
| IUPAC Name | 3-chloro-4,5-bis(2-methylphenyl)-1,2,4-triazole |
| InChI | InChI=1S/C16H14ClN3/c1-11-7-3-5-9-13(11)15-18-19-16(17)20(15)14-10-6-4-8-12(14)2/h3-10H,1-2H3 |
| InChI Key | OHCMNSBOSKYQLY-UHFFFAOYSA-N |
| MDL Number | MFCD11099604 |
| Molecular Formula | C16H14ClN3 |
| Molecular Weight | 283.7555 |
| SMILES | CC1=C(C2N(C3=C(C)C=CC=C3)C(Cl)=NN=2)C=CC=C1 |
| Synonyms | 3-chloro-4,5-bis(2-methylphenyl)-4H-1,2,4-triazole,
1087784-52-8,
AC1Q2NQN,
CTK6H4351,
ZINC32627383,
AKOS034274166,
MCULE-8043113326,
NE29421,
EN300-38991,
Z394693520,
|
| Complexity | 325 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 283.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 283.759g/mol |
| Monoisotopic Mass | 283.088g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 30.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
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Certificate of Analysis
Lot Number