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Chemical ID: 5296096
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
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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