| CAS Number | 1841460-82-9 |
| Catalog Number | AG01ENJ2(AGN-PC-3H45N0) |
| Chemical Name | 4-[[4-(Phenylmethyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-pyrido[3',2' |
| IUPAC Name | 6-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene |
| InChI | InChI=1S/C23H15N7S2/c1-2-5-15(6-3-1)13-30-20(16-8-11-24-12-9-16)28-29-23(30)32-22-19-18(26-14-27-22)17-7-4-10-25-21(17)31-19/h1-12,14H,13H2 |
| InChI Key | CBBXTGWSGPEJEE-UHFFFAOYSA-N |
| MDL Number | MFCD30480930 |
| Molecular Formula | C23H15N7S2 |
| Molecular Weight | 453.5421 |
| SMILES | N1(CC2=CC=CC=C2)C(SC3=C4SC5=NC=CC=C5C4=NC=N3)=NN=C1C6=CC=NC=C6 |
| Synonyms | 1841460-82-9,
AKOS032962876,
ZINC526061655,
TH 1020,
TH1020, >=95% (HPLC),
4-[[4-(Phenylmethyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-pyrido[3',2',
4-[[4-(Phenylmethyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-pyrido[3',2':4,5]thieno[3,2-d]pyrimidine,
|
| Complexity | 615 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 453.083g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 453.542g/mol |
| Monoisotopic Mass | 453.083g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 136A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number