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Chemical ID: 5088728
Chemical ID:
5088728
Name [?]:
3-(2-chloroethylsulfanyl)-4-cyclohexyl-5-phenyl-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)c2nnc(n2C3CCCCC3)SCCCl
InChi [?]:
InChI=1/C16H20ClN3S/c17-11-12-21-16-19-18-15(13-7-3-1-4-8-13)20(16)14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2
InChi Info:
AuxInfo=1/0/N:1,15,2,6,14,16,3,5,13,17,20,19,4,12,7,10,21,8,9,11,18/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCCCCCCCNNCNCCCCCCSCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;s13;s14;s15;s12s16;s10;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20ClN3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5816 |
Area: | 518.325 |
Solvation: | -1.37657 |
Coulombic: | -16.161 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.869 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.59 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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