| CAS Number | 1210753-31-3 |
| Catalog Number | AG01C0KT |
| Chemical Name | 2-{2-[(4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyridine |
| IUPAC Name | 2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine |
| InChI | InChI=1S/C15H14N4S/c1-2-7-14(8-3-1)19-12-17-18-15(19)20-11-9-13-6-4-5-10-16-13/h1-8,10,12H,9,11H2 |
| InChI Key | KOJFYYIYKVCOQM-UHFFFAOYSA-N |
| MDL Number | MFCD13387705 |
| Molecular Formula | C15H14N4S |
| Molecular Weight | 282.3635 |
| SMILES | C(SC1N(C2=CC=CC=C2)C=NN=1)CC1=NC=CC=C1 |
| Synonyms | 2-{2-[(4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyridine,
1210753-31-3,
ZINC36394526,
AKOS032994132,
MCULE-5632989310,
Z102927008,
|
| Complexity | 283 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.365g/mol |
| Monoisotopic Mass | 282.094g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 68.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number