Chemical ID: 7531352

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)Br)COc3ccccc3C
Chemical ID:
7531352
Name [?]:
N-(4-bromo-2-methyl-phenyl)-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)Br)COc3ccccc3C
InChi [?]:
InChI=1/C21H23BrN4O2S/c1-4-26-19(12-28-18-8-6-5-7-14(18)2)24-25-21(26)29-13-20(27)23-17-10-9-16(22)11-15(17)3/h5-11H,4,12-13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,29,19,2,26,25,27,24,15,14,17,21,9,28,18,16,13,23,4,10,7,20,12,5,6,3,11,22,8/rA:29nCCNCNNCSCCONCCCCCCCBrCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s4;s21;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23BrN4O2S
All Atoms:52
Heavy Atoms:29
Chiral Atoms:None
ZAP Information [?]
Total:12.6536
Area:671.383
Solvation:-4.13095
Coulombic:-40.9627
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:None
Rigid Segments:None
Chemical Properties
Molecular Weight:None
H-Bond Donors:None
H-Bond Acceptors:None
XLogP:5.89
LogP (Chemaxon):None

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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