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Chemical ID: 5467302
Chemical ID:
5467302
Name [?]:
2-[[4-(4-ethoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholino-ethanone
SMILES [?]:
CCOc1ccc(cc1)n2c(nnc2SCC(=O)N3CCOCC3)c4ccc(cc4)C
InChi [?]:
InChI=1/C23H26N4O3S/c1-3-30-20-10-8-19(9-11-20)27-22(18-6-4-17(2)5-7-18)24-25-23(27)31-16-21(28)26-12-14-29-15-13-26/h4-11H,3,12-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,27,29,26,30,6,8,5,9,20,24,21,23,16,28,25,7,4,17,11,14,12,13,19,10,18,22,3,15/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31nCCOCCCCCCNCNNCSCCONCCOCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;s20;s21;s22;s19s23;s11;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N4O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5348 |
Area: | 676.611 |
Solvation: | -5.38051 |
Coulombic: | -44.4102 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.544 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.05 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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