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Chemical ID: 7299330
Chemical ID:
7299330
Name [?]:
2-[[5-(4-chlorophenyl)-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-acetamide
SMILES [?]:
Cc1cccc(c1)n2c(nnc2SCC(=O)NC3CC3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H19ClN4OS/c1-13-3-2-4-17(11-13)25-19(14-5-7-15(21)8-6-14)23-24-20(25)27-12-18(26)22-16-9-10-16/h2-8,11,16H,9-10,12H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,22,26,23,25,19,20,7,14,2,21,24,18,6,15,9,12,27,17,10,11,8,16,13/E:(5,6)(7,8)(9,10)/rA:27nCCCCCCCNCNNCSCCONCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s18s19;s9;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN4OS |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0794 |
Area: | 627.385 |
Solvation: | -2.60519 |
Coulombic: | -35.1336 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.91 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.13 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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