| CAS Number | 923232-99-9 |
| Catalog Number | AG019K5W |
| Chemical Name | 2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| IUPAC Name | 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid |
| InChI | InChI=1S/C7H11N3O2S/c1-5(2)10-4-8-9-7(10)13-3-6(11)12/h4-5H,3H2,1-2H3,(H,11,12) |
| InChI Key | RBJJNVSKCASWSY-UHFFFAOYSA-N |
| MDL Number | MFCD08444446 |
| Molecular Formula | C7H11N3O2S |
| Molecular Weight | 201.2461 |
| SMILES | CC(N1C(SCC(O)=O)=NN=C1)C |
| Synonyms | 2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid,
[(4-isopropyl-4H-1,2,4-triazol-3-yl)thio]acetic acid,
923232-99-9,
AC1Q1Q1U,
CTK8F2259,
ZINC9738470,
AKOS001295953,
MCULE-5936814668,
NE40725,
EN300-25643,
Z55903952,
2-(4-isopropyl-4H-1,2,4-triazol-3-ylthio)acetic acid,
|
| Complexity | 189 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.244g/mol |
| Monoisotopic Mass | 201.057g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 93.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number