[Synonyms]
ASN 03108250
[Structure]
![ASN 03108250 N-(4-bromophenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,](/file/upload/dataimg/115/1140061.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: N-(4-bromophenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,
4-a]isoquinolin-3-yl)sulfanyl]acetamide
Canonical SMILES: CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)NC4=CC=C(C=C4)Br)C
InChI: InChI=1/C20H19BrN4OS/c1-20(2)11-13-5-3-4-6-16(13)18-23-24-19(25(18)20)
27-12-17(26)22-15-9-7-14(21)8-10-15/h3-10H,11-12H2,1-2H3,(H,22,
26)/f/h22H
ASN 03108250
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 443.36006 [g/mol] |
| Molecular Formula | C20H19BrN4OS |
| XLogP | 4.3 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 4 |
| Rotatable Bond Count | 4 |
| Tautomer Count | 2 |
| Exact Mass | 442.046295 |
| MonoIsotopic Mass | 442.046295 |
| Topological Polar Surface Area | 59.8 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 540 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: N-(4-bromophenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,
4-a]isoquinolin-3-yl)sulfanyl]acetamide
Canonical SMILES: CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)NC4=CC=C(C=C4)Br)C
InChI: InChI=1/C20H19BrN4OS/c1-20(2)11-13-5-3-4-6-16(13)18-23-24-19(25(18)20)
27-12-17(26)22-15-9-7-14(21)8-10-15/h3-10H,11-12H2,1-2H3,(H,22,
26)/f/h22H
