Chemical ID: 4137263

c1cc(ccc1n2c(nnc2SCC(=O)Nc3cc(cc(c3)Cl)Cl)c4ccncc4)Cl
Chemical ID:
4137263
Name [?]:
2-[[4-(4-chlorophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)-acetamide
SMILES [?]:
c1cc(ccc1n2c(nnc2SCC(=O)Nc3cc(cc(c3)Cl)Cl)c4ccncc4)Cl
InChi [?]:
InChI=1/C21H14Cl3N5OS/c22-14-1-3-18(4-2-14)29-20(13-5-7-25-8-6-13)27-28-21(29)31-12-19(30)26-17-10-15(23)9-16(24)11-17/h1-11H,12H2,(H,26,30)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,26,30,27,29,20,18,22,13,25,3,19,21,17,6,14,8,11,31,24,23,28,16,9,10,7,15,12/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(23,24)/rA:31nCCCCCCNCNNCSCCONCCCCCCClClCCCNCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s19;s8;s25;d26;s27;d28;d25s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H14Cl3N5OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:14.1979
Area:709.329
Solvation:-3.53533
Coulombic:-38.2522
Bond Count [?]
All:34
Single:22
Double:12
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:490.793
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.71
LogP (Chemaxon):4.95

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Descriptor Annotations

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