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Chemical ID: 5144640
Chemical ID:
5144640
Name [?]:
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C20H21N5O6S/c1-24-19(12-9-15(29-2)18(31-4)16(10-12)30-3)22-23-20(24)32-11-17(26)21-13-5-7-14(8-6-13)25(27)28/h5-10H,11H2,1-4H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,28,32,30,13,17,14,16,26,22,8,21,12,15,25,23,9,24,3,6,11,4,5,2,18,10,19,20,27,31,29,7/E:(2,3)(5,6)(7,8)(9,10)(15,16)(27,28)(29,30)/CRV:25.5/rA:32nCNCNNCSCCONCCCCCCN+OO-CCCCCCOCOCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s3;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s23;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N5O6S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.11233 |
Area: | 684.409 |
Solvation: | -12.9979 |
Coulombic: | -63.8147 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 459.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.64 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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