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Chemical ID: 7277373
Chemical ID:
7277373
Name [?]:
2-[[5-(4-chlorophenyl)-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-acetamide
SMILES [?]:
Cc1ccccc1n2c(nnc2SCC(=O)N(C)C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H19ClN4OS/c1-13-6-4-5-7-16(13)24-18(14-8-10-15(20)11-9-14)21-22-19(24)26-12-17(25)23(2)3/h4-11H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,19,4,5,3,6,21,25,22,24,14,2,20,23,7,15,9,12,26,10,11,17,8,16,13/E:(2,3)(8,9)(10,11)/rA:26nCCCCCCCNCNNCSCCONCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s17;s9;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN4OS |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2465 |
Area: | 595.589 |
Solvation: | -2.64319 |
Coulombic: | -30.6108 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.899 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.52 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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