Chemical ID: 5580121

Cc1nc2ccccc2n1CCc3nnc(n3N=Cc4ccc(cc4)OC)S
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

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Descriptor Annotations

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