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Chemical ID: 6407102
Chemical ID:
6407102
Name [?]:
6-benzooxazol-2-ylsulfanyl-N,N'-bis(p-tolyl)-1,3,5-triazine-2,4-diamine
SMILES [?]:
Cc1ccc(cc1)Nc2nc(nc(n2)Sc3nc4ccccc4o3)Nc5ccc(cc5)C
InChi [?]:
InChI=1/C24H20N6OS/c1-15-7-11-17(12-8-15)25-21-28-22(26-18-13-9-16(2)10-14-18)30-23(29-21)32-24-27-19-5-3-4-6-20(19)31-24/h3-14H,1-2H3,(H2,25,26,28,29,30)
InChi Info:
AuxInfo=1/1/N:1,32,20,21,19,22,3,7,28,30,4,6,27,31,2,29,5,26,18,23,9,11,13,16,8,25,17,10,14,12,24,15/E:(1,2)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(21,22)(25,26)(29,30)/rA:32nCCCCCCCNCNCNCNSCNCCCCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s11;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N6OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3728 |
Area: | 665.051 |
Solvation: | -2.25347 |
Coulombic: | -60.8188 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 440.521 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 5.13 |
LogP (Chemaxon): | 8.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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