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Chemical ID: 6443413
Chemical ID:
6443413
Name [?]:
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitro-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(ccc2C)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H18N6O5S/c1-3-23-18(13-5-8-14(9-6-13)24(27)28)21-22-19(23)31-11-17(26)20-16-10-15(25(29)30)7-4-12(16)2/h4-10H,3,11H2,1-2H3,(H,20,26)
InChi Info:
AuxInfo=1/1/N:1,19,2,17,24,28,16,25,27,14,9,18,23,26,15,13,10,4,7,12,5,6,3,29,20,11,30,31,21,22,8/E:(5,6)(8,9)(27,28)(29,30)/CRV:24.5,25.5/rA:31nCCNCNNCSCCONCCCCCCCN+OO-CCCCCCN+OO-/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s15;d20;s20;s4;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N6O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.24026 |
Area: | 671.895 |
Solvation: | -13.5571 |
Coulombic: | -55.7694 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 442.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.72 |
LogP (Chemaxon): | 3.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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