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Chemical ID: 4487936
Chemical ID:
4487936
Name [?]:
2-[[4-allyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)NCc2ccccc2)c3ccccc3Cl
InChi [?]:
InChI=1/C20H19ClN4OS/c1-2-12-25-19(16-10-6-7-11-17(16)21)23-24-20(25)27-14-18(26)22-13-15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,23,24,16,20,22,25,3,14,10,15,21,26,11,5,8,27,13,6,7,4,12,9/E:(4,5)(8,9)/rA:27nCCCNCNNCSCCONCCCCCCCCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s5;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8208 |
Area: | 631.661 |
Solvation: | -2.97068 |
Coulombic: | -37.5848 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.91 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.91 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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