Chemical ID: 5544329

CC(c1nnc(n1C)SCC(=O)Nc2cccc3c2cccc3)NC(=O)c4ccc(cc4)Cl
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

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Descriptor Annotations

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