| CAS Number | 885524-27-6 |
| Catalog Number | AG019M6Y |
| Chemical Name | 2-[3-(4-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]acetic acid |
| IUPAC Name | 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid |
| InChI | InChI=1S/C11H11N3O3S/c1-17-8-4-2-7(3-5-8)10-12-13-11(18)14(10)6-9(15)16/h2-5H,6H2,1H3,(H,13,18)(H,15,16) |
| InChI Key | INEVWCBYVHWMGW-UHFFFAOYSA-N |
| MDL Number | MFCD06655872 |
| Molecular Formula | C11H11N3O3S |
| Molecular Weight | 265.2883 |
| SMILES | COC1=CC=C(C2N(CC(O)=O)C(S)=NN=2)C=C1 |
| Synonyms | 2-[3-(4-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]acetic acid,
885524-27-6,
[3-mercapto-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-yl]acetic acid,
AC1NLQNG,
AC1Q4AF1,
CTK8F2467,
ZINC4206602,
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic Acid,
AKOS033721093,
MCULE-6657123665,
NE13391,
EN300-13464,
Z199534172,
CID4962449,
|
| Complexity | 378 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.052g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.287g/mol |
| Monoisotopic Mass | 265.052g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number