Chemical ID: 5296861

Cc1ccc(c(c1)CSc2nnc(n2c3ccc(cc3)OC)c4cccc(c4)OC)C
Chemical ID:
5296861
Name [?]:
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(c(c1)CSc2nnc(n2c3ccc(cc3)OC)c4cccc(c4)OC)C
InChi [?]:
InChI=1/C25H25N3O2S/c1-17-8-9-18(2)20(14-17)16-31-25-27-26-24(19-6-5-7-23(15-19)30-4)28(25)21-10-12-22(29-3)13-11-21/h5-15H,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,22,30,25,24,26,3,4,16,20,17,19,7,28,8,2,5,23,6,15,18,27,13,10,12,11,14,21,29,9/E:(10,11)(12,13)/rA:31nCCCCCCCCSCNNCNCCCCCCOCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;d24;s25;d26;d23s27;s27;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25N3O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.3015
Area:663.528
Solvation:-4.2867
Coulombic:-29.4714
Bond Count [?]
All:34
Single:23
Double:11
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:431.551
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.77
LogP (Chemaxon):6.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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