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Chemical ID: 6185866
Chemical ID:
6185866
Name [?]:
N-[[4-(2-ethyl-6-methyl-phenyl)-5-sec-butylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILES [?]:
CCc1cccc(c1n2c(nnc2SC(C)CC)CNC(=O)C34CC5CC(C3)CC(C5)C4)C
InChi [?]:
InChI=1/C27H38N4OS/c1-5-18(4)33-26-30-29-23(31(26)24-17(3)8-7-9-22(24)6-2)16-28-25(32)27-13-19-10-20(14-27)12-21(11-19)15-27/h7-9,18-21H,5-6,10-16H2,1-4H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:18,1,33,16,17,2,5,6,4,26,29,31,28,24,32,19,7,15,27,25,30,3,10,8,21,13,23,20,11,12,9,22,14/E:(10,11,12)(13,14,15)(19,20,21)/rA:33cCCCCCCCCNCNNCSCCCCCNCOCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s9d12;s13;s14;s15;s15;s17;s10;s19;s20;d21;s21;s23;s24;s25;s26;s23s27;s27;s29;s25s30;s23s30;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H38N4OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4568 |
Area: | 659.196 |
Solvation: | -2.02315 |
Coulombic: | -36.5221 |
Bond Count [?]
All: | 37 |
Single: | 31 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 466.683 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.97 |
LogP (Chemaxon): | 5.72 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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