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Chemical ID: 4109065
Chemical ID:
4109065
Name [?]:
4-cyclohexyl-5-(4-tert-butylphenyl)-2H-1,2,4-triazole-3-thione
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2n[nH]c(=S)n2C3CCCCC3
InChi [?]:
InChI=1/C18H25N3S/c1-18(2,3)14-11-9-13(10-12-14)16-19-20-17(22)21(16)15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,20,19,21,18,22,7,9,6,10,8,5,17,11,14,2,12,13,16,15/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:22nCCCCCCCCCCCNNCSNCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;d14;s11s14;s16;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25N3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5748 |
Area: | 510.708 |
Solvation: | -1.19293 |
Coulombic: | -21.9785 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 315.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.82 |
LogP (Chemaxon): | 6.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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