Chemical ID: 7092908

Cn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)Cc3ccccc3
Chemical ID:
7092908
Name [?]:
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)Cc3ccccc3
InChi [?]:
InChI=1/C20H22N4O3S/c1-24-18(11-14-7-5-4-6-8-14)22-23-20(24)28-13-19(25)21-16-12-15(26-2)9-10-17(16)27-3/h4-10,12H,11,13H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,21,19,26,25,27,24,28,15,16,22,13,8,23,14,12,17,3,9,6,11,4,5,2,10,20,18,7/E:(5,6)(7,8)/rA:28nCNCNNCSCCONCCCCCCOCOCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s14;s20;s3;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N4O3S
All Atoms:50
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.0084
Area:630.747
Solvation:-5.76025
Coulombic:-46.5258
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:398.48
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.17
LogP (Chemaxon):2.63

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Descriptor Annotations

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