Chemical ID: 5452174

Cc1ccc(cc1)CSc2nnc(n2c3cc(ccc3OC)OC)c4ccc(cc4)C
Chemical ID:
5452174
Name [?]:
4-(2,5-dimethoxyphenyl)-3-(p-tolyl)-5-(p-tolylmethylsulfanyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1)CSc2nnc(n2c3cc(ccc3OC)OC)c4ccc(cc4)C
InChi [?]:
InChI=1/C25H25N3O2S/c1-17-5-9-19(10-6-17)16-31-25-27-26-24(20-11-7-18(2)8-12-20)28(25)22-15-21(29-3)13-14-23(22)30-4/h5-15H,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,24,22,3,7,27,29,4,6,26,30,18,19,16,8,2,28,5,25,17,15,20,13,10,12,11,14,23,21,9/E:(5,6)(7,8)(9,10)(11,12)/rA:31nCCCCCCCCSCNNCNCCCCCCOCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s17;s23;s13;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25N3O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.2121
Area:668.948
Solvation:-4.51162
Coulombic:-29.6986
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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