| CAS Number | 170746-99-3 |
| Catalog Number | AG019PFO |
| Chemical Name | 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetic acid |
| IUPAC Name | 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid |
| InChI | InChI=1S/C11H11N3O2S/c15-10(16)6-9-12-13-11(17)14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,17)(H,15,16) |
| InChI Key | IWYFNJQFRWABIB-UHFFFAOYSA-N |
| MDL Number | MFCD08271835 |
| Molecular Formula | C11H11N3O2S |
| Molecular Weight | 249.2889 |
| SMILES | OC(CC1N(CC2=CC=CC=C2)C(S)=NN=1)=O |
| Synonyms | 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetic acid,
170746-99-3,
(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetic acid,
AC1OFMEO,
AC1Q752L,
CTK7J2607,
HMS1733O12,
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic Acid,
ZINC7777886,
AKOS033418171,
MCULE-3755271609,
NE19135,
EN300-23477,
Z154666586,
CID7131857,
|
| Complexity | 351 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.288g/mol |
| Monoisotopic Mass | 249.057g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 97A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number