Chemical ID: 3842530

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OCC)c3ccccc3Br
Chemical ID:
3842530
Name [?]:
2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OCC)c3ccccc3Br
InChi [?]:
InChI=1/C20H21BrN4O2S/c1-3-25-19(16-7-5-6-8-17(16)21)23-24-20(25)28-13-18(26)22-14-9-11-15(12-10-14)27-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,21,2,20,24,25,23,26,14,18,15,17,9,13,16,22,27,10,4,7,28,12,5,6,3,11,19,8/E:(9,10)(11,12)/rA:28nCCNCNNCSCCONCCCCCCOCCCCCCCCBr/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s4;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21BrN4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.044
Area:643.88
Solvation:-4.05298
Coulombic:-40.9404
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:461.376
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.09
LogP (Chemaxon):4.52

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Descriptor Annotations

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