Chemical ID: 5319183

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)Br)c3cc4ccccc4o3
Chemical ID:
5319183
Name [?]:
2-[(5-benzofuran-2-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)Br)c3cc4ccccc4o3
InChi [?]:
InChI=1/C20H17BrN4O2S/c1-2-25-19(17-11-13-5-3-4-6-16(13)27-17)23-24-20(25)28-12-18(26)22-15-9-7-14(21)8-10-15/h3-11H,2,12H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,24,25,23,26,15,17,14,18,21,9,22,16,13,27,20,10,4,7,19,12,5,6,3,11,28,8/E:(7,8)(9,10)/rA:28nCCNCNNCSCCONCCCCCCBrCCCCCCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s4;d20;s21;s22;d23;s24;d25;d22s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17BrN4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.6179
Area:632.719
Solvation:-3.20006
Coulombic:-42.438
Bond Count [?]
All:31
Single:21
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:457.345
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.81
LogP (Chemaxon):4.77

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Descriptor Annotations

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