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Chemical ID: 5527732
Chemical ID:
5527732
Name [?]:
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILES [?]:
CCOc1ccc(cc1)n2c(nnc2SC3CCCCC3=O)c4ccccc4
InChi [?]:
InChI=1/C22H23N3O2S/c1-2-27-18-14-12-17(13-15-18)25-21(16-8-4-3-5-9-16)23-24-22(25)28-20-11-7-6-10-19(20)26/h3-5,8-9,12-15,20H,2,6-7,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,26,25,27,19,18,24,28,20,17,6,8,5,9,23,7,4,21,16,11,14,12,13,10,22,3,15/E:(4,5)(8,9)(12,13)(14,15)/rA:28cCCOCCCCCCNCNNCSCCCCCCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;s17;s18;s19;s16s20;d21;s11;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0261 |
Area: | 599.115 |
Solvation: | -3.95177 |
Coulombic: | -28.9064 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.503 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.91 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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