Chemical ID: 5544977

CCn1c(nnc1SCC(=O)Nc2cccc(c2)SC)c3ccc(cc3)OC
Chemical ID:
5544977
Name [?]:
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)SC)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H22N4O2S2/c1-4-24-19(14-8-10-16(26-2)11-9-14)22-23-20(24)28-13-18(25)21-15-6-5-7-17(12-15)27-3/h5-12H,4,13H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,28,20,2,15,14,16,22,26,23,25,18,9,21,13,24,17,10,4,7,12,5,6,3,11,27,19,8/E:(8,9)(10,11)/rA:28nCCNCNNCSCCONCCCCCCSCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s4;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N4O2S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.7
Area:647.12
Solvation:-4.47803
Coulombic:-41.0632
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:414.546
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.61
LogP (Chemaxon):4.04

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Descriptor Annotations

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