| CAS Number | 863184-29-6 |
| Catalog Number | AG01A0OU |
| Chemical Name | 2-{[5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| IUPAC Name | 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
| InChI | InChI=1S/C18H17N3O3S/c1-12-3-7-14(8-4-12)21-17(13-5-9-15(24-2)10-6-13)19-20-18(21)25-11-16(22)23/h3-10H,11H2,1-2H3,(H,22,23) |
| InChI Key | VLYKLWXPNVTJLA-UHFFFAOYSA-N |
| MDL Number | MFCD05682794 |
| Molecular Formula | C18H17N3O3S |
| Molecular Weight | 355.4109 |
| SMILES | COC1=CC=C(C2N(C3=CC=C(C)C=C3)C(SCC(O)=O)=NN=2)C=C1 |
| Synonyms | 2-{[5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid,
863184-29-6,
AC1MQRLR,
SBB040586,
ZINC33622966,
AKOS000268779,
MCULE-9400581227,
NE40191,
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic Acid,
[5-(4-Methoxyphenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]acetic acid,
2-[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-ylthio]acetic acid,
CID3506435,
|
| Complexity | 437 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 355.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 355.412g/mol |
| Monoisotopic Mass | 355.099g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number