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Chemical ID: 5580121
Chemical ID:
5580121
Name [?]:
4-[(4-methoxyphenyl)methyleneamino]-5-[2-(2-methylbenzoimidazol-1-yl)ethyl]-1,2,4-triazole-3-thiol
SMILES [?]:
Cc1nc2ccccc2n1CCc3nnc(n3N=Cc4ccc(cc4)OC)S
InChi [?]:
InChI=1/C20H20N6OS/c1-14-22-17-5-3-4-6-18(17)25(14)12-11-19-23-24-20(28)26(19)21-13-15-7-9-16(27-2)10-8-15/h3-10,13H,11-12H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,27,6,7,5,8,21,25,22,24,12,11,19,2,20,23,4,9,13,16,18,3,14,15,10,17,26,28/E:(7,8)(9,10)/rA:28nCCNCCCCCCNCCCNNCNNCCCCCCCOCS/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s10;s11;s12;d13;s14;d15;s13s16;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N6OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5111 |
Area: | 582.614 |
Solvation: | -4.05425 |
Coulombic: | -30.9797 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.479 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.99 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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