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Chemical ID: 4466553
Chemical ID:
4466553
Name [?]:
5-(1-adamantyl)-4-butyl-2H-1,2,4-triazole-3-thione
SMILES [?]:
CCCCn1c(n[nH]c1=S)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C16H25N3S/c1-2-3-4-19-14(17-18-15(19)20)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,2-10H2,1H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,14,17,19,16,12,20,15,13,18,6,9,11,7,8,5,10/E:(5,6,7)(8,9,10)(11,12,13)/rA:20nCCCCNCNNCSCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s5s8;d9;s6;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25N3S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2571 |
Area: | 453.67 |
Solvation: | -1.08466 |
Coulombic: | -20.026 |
Bond Count [?]
All: | 23 |
Single: | 21 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.77 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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