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Chemical ID: 7265357
Chemical ID:
7265357
Name [?]:
N-benzo[1,3]dioxol-5-yl-2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(nnc2SCC(=O)Nc3ccc4c(c3)OCO4)Cc5ccccc5
InChi [?]:
InChI=1/C26H24N4O3S/c1-17-8-10-21(18(2)12-17)30-24(13-19-6-4-3-5-7-19)28-29-26(30)34-15-25(31)27-20-9-11-22-23(14-20)33-16-32-22/h3-12,14H,13,15-16H2,1-2H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,8,32,31,33,30,34,3,20,4,21,7,28,24,15,26,2,6,29,19,5,22,23,10,16,13,18,11,12,9,17,27,25,14/E:(4,5)(6,7)/rA:34nCCCCCCCCNCNNCSCCONCCCCCCOCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s10;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N4O3S |
All Atoms: | 58 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7472 |
Area: | 701.817 |
Solvation: | -4.7982 |
Coulombic: | -49.2012 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 472.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.33 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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