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Chemical ID: 5557411
Chemical ID:
5557411
Name [?]:
N-(2-cyanoethyl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-acetamide
SMILES [?]:
CN(CCC#N)C(=O)CSc1nc(n(n1)c2ccccc2)C3CCCCC3
InChi [?]:
InChI=1/C20H25N5OS/c1-24(14-8-13-21)18(26)15-27-20-22-19(16-9-4-2-5-10-16)25(23-20)17-11-6-3-7-12-17/h3,6-7,11-12,16H,2,4-5,8-10,14-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,19,24,26,18,20,4,23,27,17,21,5,3,9,22,16,7,13,11,6,12,15,2,14,8,10/E:(4,5)(6,7)(9,10)(11,12)/rA:27nCNCCCNCOCSCNCNNCCCCCCCCCCCC/rB:s1;s2;s3;s4;t5;s2;d7;s7;s9;s10;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s13;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N5OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5389 |
Area: | 637.535 |
Solvation: | -3.39951 |
Coulombic: | -32.0617 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 383.512 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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