Chemical ID: 3842542

CCn1c(nnc1SCC(=O)Nc2cc(cc(c2)C)C)c3ccccc3Br
Chemical ID:
3842542
Name [?]:
2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(cc(c2)C)C)c3ccccc3Br
InChi [?]:
InChI=1/C20H21BrN4OS/c1-4-25-19(16-7-5-6-8-17(16)21)23-24-20(25)27-12-18(26)22-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,20,2,23,24,22,25,16,18,14,9,17,15,13,21,26,10,4,7,27,12,5,6,3,11,8/E:(2,3)(10,11)(13,14)/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCCBr/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s15;s4;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21BrN4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.7383
Area:625.598
Solvation:-2.90164
Coulombic:-34.0328
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:445.377
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.63
LogP (Chemaxon):5.37

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Descriptor Annotations

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