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Chemical ID: 4748065
Chemical ID:
4748065
Name [?]:
5-(4-pyridyl)-4-tert-butyl-2H-1,2,4-triazole-3-thione
SMILES [?]:
CC(C)(C)n1c(n[nH]c1=S)c2ccncc2
InChi [?]:
InChI=1/C11H14N4S/c1-11(2,3)15-9(13-14-10(15)16)8-4-6-12-7-5-8/h4-7H,1-3H3,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,3,4,12,16,13,15,11,6,9,2,14,7,8,5,10/E:(1,2,3)(4,5)(6,7)/rA:16nCCCCNCNNCSCCCNCC/rB:s1;s2;s2;s2;s5;d6;s7;s5s8;d9;s6;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14N4S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.753 |
Area: | 382.533 |
Solvation: | -1.81032 |
Coulombic: | -23.276 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 234.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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