Chemical ID: 7261933

CSc1nnc(n1C2CCCCC2)c3ccc(cc3)Br
Chemical ID:
7261933
Name [?]:
3-(4-bromophenyl)-4-cyclohexyl-5-methylsulfanyl-1,2,4-triazole
SMILES [?]:
CSc1nnc(n1C2CCCCC2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C15H18BrN3S/c1-20-15-18-17-14(11-7-9-12(16)10-8-11)19(15)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,10,12,9,13,15,19,16,18,14,17,8,6,3,20,5,4,7,2/E:(3,4)(5,6)(7,8)(9,10)/rA:20nCSCNNCNCCCCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;s9;s10;s11;s8s12;s6;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H18BrN3S
All Atoms:38
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:10.9879
Area:482.074
Solvation:-1.06394
Coulombic:-15.3951
Bond Count [?]
All:22
Single:17
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:352.294
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:6.68
LogP (Chemaxon):4.91

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