Chemical ID: 4468237

CC(c1nnc(n1C)SCC(=O)Nc2ccc(c(c2)Cl)Br)Oc3ccccc3
Chemical ID:
4468237
Name [?]:
N-(4-bromo-3-chloro-phenyl)-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(c1nnc(n1C)SCC(=O)Nc2ccc(c(c2)Cl)Br)Oc3ccccc3
InChi [?]:
InChI=1/C19H18BrClN4O2S/c1-12(27-14-6-4-3-5-7-14)18-23-24-19(25(18)2)28-11-17(26)22-13-8-9-15(20)16(21)10-13/h3-10,12H,11H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,8,26,25,27,24,28,15,16,19,10,2,14,23,17,18,11,3,6,21,20,13,4,5,7,12,22,9/E:(4,5)(6,7)/rA:28cCCCNNCNCSCCONCCCCCCClBrOCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s17;s2;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18BrClN4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.2977
Area:660.939
Solvation:-4.22582
Coulombic:-41.5157
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:481.795
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.16
LogP (Chemaxon):4.64

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