Chemical ID: 3856206

c1ccc(cc1)c2c(nnc(n2)SCC(=O)N3CCc4c3cccc4)c5ccccc5
Chemical ID:
3856206
Name [?]:
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-indolin-1-yl-ethanone
SMILES [?]:
c1ccc(cc1)c2c(nnc(n2)SCC(=O)N3CCc4c3cccc4)c5ccccc5
InChi [?]:
InChI=1/C25H20N4OS/c30-22(29-16-15-18-9-7-8-14-21(18)29)17-31-25-26-23(19-10-3-1-4-11-19)24(27-28-25)20-12-5-2-6-13-20/h1-14H,15-17H2
InChi Info:
AuxInfo=1/0/N:1,29,2,6,28,30,24,23,25,3,5,27,31,22,19,18,14,20,4,26,21,15,7,8,11,12,9,10,17,16,13/E:(3,4)(5,6)(10,11)(12,13)/rA:31nCCCCCCCCNNCNSCCONCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;s18;s19;s17s20;d21;s22;d23;d20s24;s8;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H20N4OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.9375
Area:629.137
Solvation:-2.7909
Coulombic:-30.7878
Bond Count [?]
All:35
Single:22
Double:13
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:424.519
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.73
LogP (Chemaxon):4.6

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue