Chemical ID: 5296096

COc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)C#N)c4cccc(c4)OC
Chemical ID:
5296096
Name [?]:
4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
COc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)C#N)c4cccc(c4)OC
InChi [?]:
InChI=1/C24H20N4O2S/c1-29-21-12-10-20(11-13-21)28-23(19-4-3-5-22(14-19)30-2)26-27-24(28)31-16-18-8-6-17(15-25)7-9-18/h3-14H,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,26,25,27,18,20,17,21,5,7,4,8,29,22,15,19,16,24,6,3,28,10,13,23,11,12,9,2,30,14/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCNCNNCSCCCCCCCCNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;t22;s10;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H20N4O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.1592
Area:673.656
Solvation:-4.6822
Coulombic:-32.6766
Bond Count [?]
All:34
Single:22
Double:11
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:428.507
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.62
LogP (Chemaxon):4.93

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