Chemical ID: 7520463

CCn1c(nnc1SCC(=O)Nc2cccc(c2)Br)Cc3ccc(cc3)OC
Chemical ID:
7520463
Name [?]:
N-(3-bromophenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)Br)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H21BrN4O2S/c1-3-25-18(11-14-7-9-17(27-2)10-8-14)23-24-20(25)28-13-19(26)22-16-6-4-5-15(21)12-16/h4-10,12H,3,11,13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,15,16,14,22,26,23,25,20,18,9,21,17,13,24,4,10,7,19,12,5,6,3,11,27,8/E:(7,8)(9,10)/rA:28nCCNCNNCSCCONCCCCCCBrCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21BrN4O2S
All Atoms:49
Heavy Atoms:28
Chiral Atoms:None
ZAP Information [?]
Total:11.7491
Area:650.82
Solvation:-4.52138
Coulombic:-39.6286
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:None
Rigid Segments:None
Chemical Properties
Molecular Weight:None
H-Bond Donors:None
H-Bond Acceptors:None
XLogP:5.48
LogP (Chemaxon):None

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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