| CAS Number | 1038360-54-1 |
| Catalog Number | AG01A945 |
| Chemical Name | 2-{[4-(1-methoxypropan-2-yl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| IUPAC Name | 2-[[4-(1-methoxypropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
| InChI | InChI=1S/C14H17N3O3S/c1-10(8-20-2)17-13(11-6-4-3-5-7-11)15-16-14(17)21-9-12(18)19/h3-7,10H,8-9H2,1-2H3,(H,18,19) |
| InChI Key | JALYBPZTCHCKCB-UHFFFAOYSA-N |
| MDL Number | MFCD13465840 |
| Molecular Formula | C14H17N3O3S |
| Molecular Weight | 307.3681 |
| SMILES | COCC(N1C(C2=CC=CC=C2)=NN=C1SCC(O)=O)C |
| Synonyms | 2-{[4-(1-methoxypropan-2-yl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid,
1038360-54-1,
AC1Q4FI2,
AKOS008119858,
MCULE-8726080299,
NE25661,
NCGC00189423-01,
EN300-64129,
Z1101435072,
|
| Complexity | 339 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 307.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 307.368g/mol |
| Monoisotopic Mass | 307.099g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
Lot Number