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Chemical ID: 7526865
Chemical ID:
7526865
Name [?]:
2-[4-allyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)-acetamide
SMILES [?]:
C=CCn1c(nnc1SCc2ccc(c(c2)Cl)Cl)CC(=O)Nc3ccccc3Cl
InChi [?]:
InChI=1/C20H17Cl3N4OS/c1-2-9-27-18(11-19(28)24-17-6-4-3-5-15(17)22)25-26-20(27)29-12-13-7-8-14(21)16(23)10-13/h2-8,10H,1,9,11-12H2,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,12,13,3,16,19,10,11,14,28,15,23,5,20,8,18,29,17,22,6,7,4,21,9/rA:29nCCCNCNNCSCCCCCCCClClCCONCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s14;s5;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl3N4OS |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 13.734 |
Area: | 680.772 |
Solvation: | -3.28527 |
Coulombic: | -35.6893 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 6.82 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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