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Chemical ID: 7259578
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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