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Chemical ID: 4463768
Chemical ID:
4463768
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitro-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H18ClN5O3S/c1-3-24-18(13-4-6-14(20)7-5-13)22-23-19(24)29-11-17(26)21-16-9-8-15(25(27)28)10-12(16)2/h4-10H,3,11H2,1-2H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,19,2,24,28,25,27,15,14,17,9,18,23,26,16,13,10,4,7,29,12,5,6,3,20,11,21,22,8/E:(4,5)(6,7)(27,28)/CRV:25.5/rA:29nCCNCNNCSCCONCCCCCCCN+OO-CCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;d20;s20;s4;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClN5O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49092 |
Area: | 657.611 |
Solvation: | -7.94936 |
Coulombic: | -45.4475 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 431.897 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.57 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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