Chemical ID: 3854567

Cn1c(nnc1SCC(=O)Nc2cccc(c2)OC)COc3ccc(cc3)Br
Chemical ID:
3854567
Name [?]:
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)OC)COc3ccc(cc3)Br
InChi [?]:
InChI=1/C19H19BrN4O3S/c1-24-17(11-27-15-8-6-13(20)7-9-15)22-23-19(24)28-12-18(25)21-14-4-3-5-16(10-14)26-2/h3-10H,11-12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,19,14,13,15,24,26,23,27,17,20,8,25,12,22,16,3,9,6,28,11,4,5,2,10,18,21,7/E:(6,7)(8,9)/rA:28nCNCNNCSCCONCCCCCCOCCOCCCCCCBr/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s3;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19BrN4O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.4368
Area:652.765
Solvation:-5.88231
Coulombic:-46.6933
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:463.349
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.93
LogP (Chemaxon):3.33

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