Chemical ID: 5297926

Cc1cccc(c1)CSc2nnc(n2c3ccc(cc3)OC)c4ccccc4
Chemical ID:
5297926
Name [?]:
4-(4-methoxyphenyl)-3-(m-tolylmethylsulfanyl)-5-phenyl-1,2,4-triazole
SMILES [?]:
Cc1cccc(c1)CSc2nnc(n2c3ccc(cc3)OC)c4ccccc4
InChi [?]:
InChI=1/C23H21N3OS/c1-17-7-6-8-18(15-17)16-28-23-25-24-22(19-9-4-3-5-10-19)26(23)20-11-13-21(27-2)14-12-20/h3-15H,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,26,25,27,4,3,5,24,28,16,20,17,19,7,8,2,6,23,15,18,13,10,12,11,14,21,9/E:(4,5)(9,10)(11,12)(13,14)/rA:28nCCCCCCCCSCNNCNCCCCCCOCCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H21N3OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.4702
Area:613.908
Solvation:-2.8775
Coulombic:-23.7097
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:387.498
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:7.42
LogP (Chemaxon):5.83

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Descriptor Annotations

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