| CAS Number | 847783-62-4 |
| Catalog Number | AG019OEQ |
| Chemical Name | 3-[3-Mercapto-5-(3-methylphenyl)-4h-1,2,4-triazol-4-yl]propanoic acid |
| IUPAC Name | 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoic acid |
| InChI | InChI=1S/C12H13N3O2S/c1-8-3-2-4-9(7-8)11-13-14-12(18)15(11)6-5-10(16)17/h2-4,7H,5-6H2,1H3,(H,14,18)(H,16,17) |
| InChI Key | IQNUGVDCCARERO-UHFFFAOYSA-N |
| MDL Number | MFCD07310903 |
| Molecular Formula | C12H13N3O2S |
| Molecular Weight | 263.3155 |
| SMILES | CC1=CC(C2N(CCC(O)=O)C(S)=NN=2)=CC=C1 |
| Synonyms | 3-[3-(3-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid,
847783-62-4,
3-[3-mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-yl]propanoic acid,
AC1NLQWH,
AC1Q2GZV,
CTK7J4050,
ZINC4206948,
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoic Acid,
AKOS001111285,
MCULE-2801370866,
NE13505,
EN300-13746,
CID4962625,
|
| Complexity | 384 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 263.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 263.315g/mol |
| Monoisotopic Mass | 263.073g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 97A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number