Chemical ID: 4111790

C=CCn1c(nnc1SCC(=O)c2ccc(cc2)Br)c3cc4ccccc4o3
Chemical ID:
4111790
Name [?]:
2-[(4-allyl-5-benzofuran-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)-ethanone
SMILES [?]:
C=CCn1c(nnc1SCC(=O)c2ccc(cc2)Br)c3cc4ccccc4o3
InChi [?]:
InChI=1/C21H16BrN3O2S/c1-2-11-25-20(19-12-15-5-3-4-6-18(15)27-19)23-24-21(25)28-13-17(26)14-7-9-16(22)10-8-14/h2-10,12H,1,11,13H2
InChi Info:
AuxInfo=1/0/N:1,2,24,25,23,26,14,18,15,17,3,21,10,13,22,16,11,27,20,5,8,19,6,7,4,12,28,9/E:(7,8)(9,10)/rA:28nCCCNCNNCSCCOCCCCCCBrCCCCCCCCO/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s5;d20;s21;s22;d23;s24;d25;d22s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16BrN3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.5323
Area:624.791
Solvation:-3.08751
Coulombic:-32.4922
Bond Count [?]
All:31
Single:20
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:454.341
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.59
LogP (Chemaxon):5.16

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