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Chemical ID: 4458280
Chemical ID:
4458280
Name [?]:
2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone
SMILES [?]:
CCc1ccc(cc1)n2c(nnc2SCC(=O)N3CCCC3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H23ClN4OS/c1-2-16-5-11-19(12-6-16)27-21(17-7-9-18(23)10-8-17)24-25-22(27)29-15-20(28)26-13-3-4-14-26/h5-12H,2-4,13-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,21,4,8,24,28,25,27,5,7,19,22,15,3,23,26,6,16,10,13,29,11,12,18,9,17,14/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCCCNCNNCSCCONCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;s19;s20;s18s21;s10;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8006 |
Area: | 658.75 |
Solvation: | -2.66817 |
Coulombic: | -30.8866 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.963 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.7 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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