| CAS Number | 1052694-85-5 |
| Catalog Number | AG01C34R |
| Chemical Name | 5-{[4-(Trifluoromethyl)phenyl]methyl}-1,3,4-thiadiazol-2-amine |
| IUPAC Name | 5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine |
| InChI | InChI=1S/C10H8F3N3S/c11-10(12,13)7-3-1-6(2-4-7)5-8-15-16-9(14)17-8/h1-4H,5H2,(H2,14,16) |
| InChI Key | DNKNUHGUGHSKKO-UHFFFAOYSA-N |
| MDL Number | MFCD17031240 |
| Molecular Formula | C10H8F3N3S |
| Molecular Weight | 259.2508 |
| SMILES | NC1SC(CC2=CC=C(C(F)(F)F)C=C2)=NN=1 |
| Synonyms | 5-{[4-(trifluoromethyl)phenyl]methyl}-1,3,4-thiadiazol-2-amine,
1052694-85-5,
SCHEMBL3467136,
ZINC50518781,
AKOS011394531,
Z2306625488,
|
| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.039g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.25g/mol |
| Monoisotopic Mass | 259.039g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 80A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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