Chemical ID: 5540023

Cc1cc(ccc1NC(=O)CSc2nnc(n2C)COc3ccccc3Cl)Br
Chemical ID:
5540023
Name [?]:
N-(4-bromo-2-methyl-phenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cc(ccc1NC(=O)CSc2nnc(n2C)COc3ccccc3Cl)Br
InChi [?]:
InChI=1/C19H18BrClN4O2S/c1-12-9-13(20)7-8-15(12)22-18(26)11-28-19-24-23-17(25(19)2)10-27-16-6-4-3-5-14(16)21/h3-9H,10-11H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,18,24,23,25,22,5,6,3,19,11,2,4,26,7,21,16,9,13,28,27,8,15,14,17,10,20,12/rA:28nCCCCCCCNCOCSCNNCNCCOCCCCCCClBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;s21;d22;s23;d24;d21s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18BrClN4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.2108
Area:666.124
Solvation:-4.44226
Coulombic:-40.9637
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:5.86
LogP (Chemaxon):3.92

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue