[Synonyms]
ASN 02563651
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,
4-triazol-3-yl]sulfanyl]-1-phenylethanone
Canonical SMILES: COC1=CC=CC=C1C2=NN=C(N2C3=CC(=CC=C3)Cl)SCC(=O)C4=CC=CC=C4
InChI: InChI=1/C23H18ClN3O2S/c1-29-21-13-6-5-12-19(21)22-25-26-23(27(22)18-11-
7-10-17(24)14-18)30-15-20(28)16-8-3-2-4-9-16/h2-14H,15H2,1H3
ASN 02563651
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 435.92592 [g/mol] |
| Molecular Formula | C23H18ClN3O2S |
| XLogP | 7.2 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 5 |
| Rotatable Bond Count | 7 |
| Tautomer Count | 2 |
| Exact Mass | 435.080825 |
| MonoIsotopic Mass | 435.080825 |
| Topological Polar Surface Area | 57 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 563 |
| 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: 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,
4-triazol-3-yl]sulfanyl]-1-phenylethanone
Canonical SMILES: COC1=CC=CC=C1C2=NN=C(N2C3=CC(=CC=C3)Cl)SCC(=O)C4=CC=CC=C4
InChI: InChI=1/C23H18ClN3O2S/c1-29-21-13-6-5-12-19(21)22-25-26-23(27(22)18-11-
7-10-17(24)14-18)30-15-20(28)16-8-3-2-4-9-16/h2-14H,15H2,1H3
