| CAS Number | 1609395-43-8 |
| Catalog Number | AG00J3GY(AGN-PC-0WB7KK) |
| Chemical Name | 2-(5-Phenyl-4H-1,2,4-triazol-3-yl)acetic acid dihydrate |
| IUPAC Name | 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;dihydrate |
| InChI | InChI=1S/C10H9N3O2.2H2O/c14-9(15)6-8-11-10(13-12-8)7-4-2-1-3-5-7;;/h1-5H,6H2,(H,14,15)(H,11,12,13);2*1H2 |
| InChI Key | BQOVGRFRQKIDPU-UHFFFAOYSA-N |
| MDL Number | MFCD26959552 |
| Molecular Formula | C10H13N3O4 |
| Molecular Weight | 239.2279 |
| SMILES | N1C(CC(O)=O)=NN=C1C1C=CC=CC=1.O.O |
| Synonyms | 1609395-43-8,
(5-Phenyl-4H-1,2,4-triazol-3-yl)acetic acid dihydrate,
2-(5-Phenyl-4H-1,2,4-triazol-3-yl)acetic acid dihydrate,
ZX-CM014959,
MFCD26959552,
AKOS027426537,
(5-Phenyl-4H-1,2,4-triazol-3-yl)acetic acid dihydrate, AldrichCPR,
|
| Complexity | 229 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.231g/mol |
| Monoisotopic Mass | 239.091g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 80.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number