Chemical ID: 5308008

COc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)c4cccc(c4)OC
Chemical ID:
5308008
Name [?]:
3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)c4cccc(c4)OC
InChi [?]:
InChI=1/C23H20FN3O2S/c1-28-20-12-10-19(11-13-20)27-22(17-4-3-5-21(14-17)29-2)25-26-23(27)30-15-16-6-8-18(24)9-7-16/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,25,24,26,17,21,18,20,5,7,4,8,28,15,16,23,19,6,3,27,10,13,22,11,12,9,2,29,14/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCOCCCCCCNCNNCSCCCCCCCFCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s10;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20FN3O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.7859
Area:636.072
Solvation:-5.11587
Coulombic:-32.9668
Bond Count [?]
All:33
Single:22
Double:11
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:421.488
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.06
LogP (Chemaxon):5.25

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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