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Chemical ID: 7374313
Chemical ID:
7374313
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NCc2ccc(cc2)Cl)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H18Cl2N4OS/c1-2-25-18(14-5-9-16(21)10-6-14)23-24-19(25)27-12-17(26)22-11-13-3-7-15(20)8-4-13/h3-10H,2,11-12H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,15,19,22,26,16,18,23,25,13,9,14,21,17,24,10,4,7,20,27,12,5,6,3,11,8/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCCNCNNCSCCONCCCCCCCClCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s4;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18Cl2N4OS |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.659 |
Area: | 658.31 |
Solvation: | -2.79871 |
Coulombic: | -36.1774 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.34 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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