| CAS Number | 726152-80-3 |
| Catalog Number | AG019HTL |
| Chemical Name | 2-{[1-benzyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetic acid |
| IUPAC Name | 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid |
| InChI | InChI=1S/C17H13F3N2O2S/c18-17(19,20)12-6-7-14-13(8-12)21-16(25-10-15(23)24)22(14)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24) |
| InChI Key | VKQUEGRDPVGATJ-UHFFFAOYSA-N |
| MDL Number | MFCD03964588 |
| Molecular Formula | C17H13F3N2O2S |
| Molecular Weight | 366.3575 |
| SMILES | OC(CSC1N(CC2=CC=CC=C2)C2=C(C=C(C(F)(F)F)C=C2)N=1)=O |
| Synonyms | 2-{[1-benzyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetic acid,
726152-80-3,
(1-Benzyl-5-trifluoromethyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid,
Enamine_005159,
AC1MW9KS,
AC1Q76BN,
CTK7J5738,
HMS1408K11,
AKOS034448440,
ZINC169615873,
MCULE-2124632699,
NE34597,
IDI1_007746,
EN300-04644,
Z55903641,
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid,
CID3745693,
|
| Complexity | 471 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 366.065g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 366.358g/mol |
| Monoisotopic Mass | 366.065g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 80.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number