Chemical ID: 5088728

c1ccc(cc1)c2nnc(n2C3CCCCC3)SCCCl
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue