[Synonyms]
ZINC00925395
ASN 02325158
AG-690/40754131
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[[(4-methoxyphenyl)amino]
methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: COC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC=CC=C4OC
InChI: InChI=1/C26H27N5O4S/c1-33-20-12-8-18(9-13-20)27-16-24-29-30-26(31(24)19-
10-14-21(34-2)15-11-19)36-17-25(32)28-22-6-4-5-7-23(22)35-3/h4-15,27H,
16-17H2,1-3H3,(H,28,32)/f/h28H
ZINC00925395
ASN 02325158
AG-690/40754131
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 505.58868 [g/mol] |
| Molecular Formula | C26H27N5O4S |
| XLogP | 5.3 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 8 |
| Rotatable Bond Count | 11 |
| Tautomer Count | 2 |
| Exact Mass | 505.178375 |
| MonoIsotopic Mass | 505.178375 |
| Topological Polar Surface Area | 99.5 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 660 |
| 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-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[[(4-methoxyphenyl)amino]
methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: COC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC=CC=C4OC
InChI: InChI=1/C26H27N5O4S/c1-33-20-12-8-18(9-13-20)27-16-24-29-30-26(31(24)19-
10-14-21(34-2)15-11-19)36-17-25(32)28-22-6-4-5-7-23(22)35-3/h4-15,27H,
16-17H2,1-3H3,(H,28,32)/f/h28H
