Chemical ID: 6821868

CC(C)Oc1ccc(cc1)Cc2nnc(n2C)SCc3ccc(c(c3)Br)OC
Chemical ID:
6821868
Name [?]:
3-[(3-bromo-4-methoxy-phenyl)methylsulfanyl]-5-[(4-isopropoxyphenyl)methyl]-4-methyl-1,2,4-triazole
SMILES [?]:
CC(C)Oc1ccc(cc1)Cc2nnc(n2C)SCc3ccc(c(c3)Br)OC
InChi [?]:
InChI=1/C21H24BrN3O2S/c1-14(2)27-17-8-5-15(6-9-17)12-20-23-24-21(25(20)3)28-13-16-7-10-19(26-4)18(22)11-16/h5-11,14H,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,17,28,7,9,21,6,10,22,25,11,19,2,8,20,5,24,23,12,15,26,13,14,16,27,4,18/E:(1,2)(5,6)(8,9)/rA:28nCCCOCCCCCCCCNNCNCSCCCCCCCBrOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;s20;d21;s22;d23;d20s24;s24;s23;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24BrN3O2S
All Atoms:52
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.9842
Area:657.059
Solvation:-4.44227
Coulombic:-28.259
Bond Count [?]
All:30
Single:22
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:462.404
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.83
LogP (Chemaxon):5.08

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