Chemical ID: 7259578

Cc1ccc(c(c1)n2c(nnc2SCC(=O)Nc3ccc4c(c3)OCO4)C)C
Chemical ID:
7259578
Name [?]:
N-benzo[1,3]dioxol-5-yl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(c(c1)n2c(nnc2SCC(=O)Nc3ccc4c(c3)OCO4)C)C
InChi [?]:
InChI=1/C20H20N4O3S/c1-12-4-5-13(2)16(8-12)24-14(3)22-23-20(24)28-10-19(25)21-15-6-7-17-18(9-15)27-11-26-17/h4-9H,10-11H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,28,27,3,4,19,20,7,23,14,25,2,5,9,18,6,21,22,15,12,17,10,11,8,16,26,24,13/rA:28nCCCCCCCNCNNCSCCONCCCCCCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N4O3S
All Atoms:48
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.8214
Area:612.128
Solvation:-4.48177
Coulombic:-47.0349
Bond Count [?]
All:31
Single:22
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:396.464
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.8
LogP (Chemaxon):3.31

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Descriptor Annotations

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