| CAS Number | 90002-02-1 |
| Catalog Number | AG019N16(AGN-PC-0NKWL0) |
| Chemical Name | 3-Chloro-4-phenyl-4H-1,2,4-triazole |
| IUPAC Name | 3-chloro-4-phenyl-1,2,4-triazole |
| InChI | InChI=1S/C8H6ClN3/c9-8-11-10-6-12(8)7-4-2-1-3-5-7/h1-6H |
| InChI Key | MCAKFKUQZIHWAV-UHFFFAOYSA-N |
| MDL Number | MFCD09995764 |
| Molecular Formula | C8H6ClN3 |
| Molecular Weight | 179.6063 |
| SMILES | C1=CC=C(C=C1)N2C=NN=C2Cl |
| Synonyms | 3-chloro-4-phenyl-4H-1,2,4-triazole,
90002-02-1,
AC1Q3KXR,
CTK6H4366,
ZINC32627464,
AKOS009320598,
MCULE-9292017216,
NE29098,
EN300-39131,
|
| Complexity | 147 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 179.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 179.607g/mol |
| Monoisotopic Mass | 179.025g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 30.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number