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Chemical ID: 5149122
Chemical ID:
5149122
Name [?]:
2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-acetamide
SMILES [?]:
c1ccc(cc1)Cn2c(nnc2SCC(=O)Nc3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)O
InChi [?]:
InChI=1/C23H19N5O4S/c29-20-12-6-17(7-13-20)22-25-26-23(27(22)14-16-4-2-1-3-5-16)33-15-21(30)24-18-8-10-19(11-9-18)28(31)32/h1-13,29H,14-15H2,(H,24,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,28,32,19,23,20,22,29,31,7,14,4,27,18,21,30,15,9,12,17,10,11,8,24,33,16,25,26,13/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)/CRV:28.5/rA:33nCCCCCCCNCNNCSCCONCCCCCCN+OO-CCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s9;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N5O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.61023 |
Area: | 687.65 |
Solvation: | -9.58103 |
Coulombic: | -61.6217 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 461.494 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.6 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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