Chemical ID: 4748065

CC(C)(C)n1c(n[nH]c1=S)c2ccncc2
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

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Experimental Annotations

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Descriptor Annotations

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