Chemical ID: 5438356

CCn1c(nnc1SCC(=O)N(Cc2ccccc2)C(C)C)c3ccccc3
Chemical ID:
5438356
Name [?]:
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-isopropyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)N(Cc2ccccc2)C(C)C)c3ccccc3
InChi [?]:
InChI=1/C22H26N4OS/c1-4-25-21(19-13-9-6-10-14-19)23-24-22(25)28-16-20(27)26(17(2)3)15-18-11-7-5-8-12-18/h5-14,17H,4,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,22,2,17,26,16,18,25,27,15,19,24,28,13,9,20,14,23,10,4,7,5,6,3,12,11,8/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:28nCCNCNNCSCCONCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s20;s4;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.9014
Area:624.222
Solvation:-2.70413
Coulombic:-31.9104
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:394.534
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.12
LogP (Chemaxon):4.26

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Descriptor Annotations

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