| CAS Number | 73216-27-0 |
| Catalog Number | AG01A0MF |
| Chemical Name | 5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol |
| IUPAC Name | 3-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione |
| InChI | InChI=1S/C17H16ClN3O2S/c1-2-22-14-9-5-13(6-10-14)21-16(19-20-17(21)24)11-23-15-7-3-12(18)4-8-15/h3-10H,2,11H2,1H3,(H,20,24) |
| InChI Key | DCEVOGDKJPIIDN-UHFFFAOYSA-N |
| MDL Number | MFCD07364198 |
| Molecular Formula | C17H16ClN3O2S |
| Molecular Weight | 361.8458 |
| SMILES | CCOC1=CC=C(N2C(COC3=CC=C(Cl)C=C3)=NN=C2S)C=C1 |
| Synonyms | 5-(4-chlorophenoxymethyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol,
73216-27-0,
SBB040361,
STL227769,
ZINC36724594,
AKOS000268508,
MCULE-8526709322,
NE41092,
5-(4-Chlorophenoxymethyl)-4-(4-ethoxyphenyl)-4H-[1,2,4]triazole-3-thiol,
5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thiol,
5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol,
|
| Complexity | 461 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 361.065g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 361.844g/mol |
| Monoisotopic Mass | 361.065g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 78.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
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Certificate of Analysis
Lot Number