| CAS Number | 919465-98-8 |
| Catalog Number | AG019VC9(AGN-PC-0WOB2H) |
| Chemical Name | 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid |
| IUPAC Name | 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid |
| InChI | InChI=1S/C6H9N3O2S/c1-4(5(10)11)12-6-8-7-3-9(6)2/h3-4H,1-2H3,(H,10,11) |
| InChI Key | XCOHBZMWQFIYRS-UHFFFAOYSA-N |
| MDL Number | MFCD04389296 |
| Molecular Formula | C6H9N3O2S |
| Molecular Weight | 187.2196 |
| SMILES | CC(C(O)=O)SC1N(C)C=NN=1 |
| Synonyms | 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid,
919465-98-8,
AC1N3I31,
AC1Q2C52,
CTK6A3497,
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic Acid,
AKOS000149289,
AKOS017268707,
MCULE-6207725939,
NE33772,
EN300-44863,
AB00997427-01,
Z56278767,
CID4065091,
|
| Complexity | 178 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 187.042g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 187.217g/mol |
| Monoisotopic Mass | 187.042g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 93.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number