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Chemical ID: 5544329
Chemical ID:
5544329
Name [?]:
4-chloro-N-[1-[4-methyl-5-(1-naphthylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILES [?]:
CC(c1nnc(n1C)SCC(=O)Nc2cccc3c2cccc3)NC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H22ClN5O2S/c1-15(26-23(32)17-10-12-18(25)13-11-17)22-28-29-24(30(22)2)33-14-21(31)27-20-9-5-7-16-6-3-4-8-19(16)20/h3-13,15H,14H2,1-2H3,(H,26,32)(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,8,22,21,16,23,17,20,15,28,32,29,31,10,2,18,27,30,19,14,11,3,25,6,33,24,13,4,5,7,12,26,9/E:(10,11)(12,13)/rA:33cCCCNNCNCSCCONCCCCCCCCCCNCOCCCCCCCl/rB:s1;s2;d3;s4;d5;s3s6;s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s18d22;s2;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22ClN5O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4716 |
Area: | 736.511 |
Solvation: | -3.94123 |
Coulombic: | -56.6309 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 479.983 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.12 |
LogP (Chemaxon): | 4.0 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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