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Chemical ID: 5296532
Chemical ID:
5296532
Name [?]:
4-[2-[[4-allyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)N)c3ccccc3Cl
InChi [?]:
InChI=1/C20H18ClN5O2S/c1-2-11-26-19(15-5-3-4-6-16(15)21)24-25-20(26)29-12-17(27)23-14-9-7-13(8-10-14)18(22)28/h2-10H,1,11-12H2,(H2,22,28)(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,25,26,24,27,16,18,15,19,3,10,17,14,23,28,11,20,5,8,29,22,13,6,7,4,12,21,9/E:(7,8)(9,10)/rA:29nCCCNCNNCSCCONCCCCCCCONCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s5;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClN5O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1621 |
Area: | 651.147 |
Solvation: | -4.11659 |
Coulombic: | -60.9906 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.908 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 4.65 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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