Chemical ID: 6147915

COc1cccc(c1OCc2ccc(cc2)Br)C=Nn3c(=O)cn[nH]c3=S
Chemical ID:
6147915
Name [?]:
4-[[2-[(4-bromophenyl)methoxy]-3-methoxy-phenyl]methyleneamino]-3-thioxo-2H-1,2,4-triazin-5-one
SMILES [?]:
COc1cccc(c1OCc2ccc(cc2)Br)C=Nn3c(=O)cn[nH]c3=S
InChi [?]:
InChI=1/C18H15BrN4O3S/c1-25-15-4-2-3-13(9-21-23-16(24)10-20-22-18(23)27)17(15)26-11-12-5-7-14(19)8-6-12/h2-10H,11H2,1H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,12,16,13,15,18,23,10,11,7,14,3,21,8,26,17,24,19,25,20,22,2,9,27/E:(5,6)(7,8)/rA:27nCOCCCCCCOCCCCCCCBrCNNCOCNNCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s7;w18;s19;s20;d21;s21;d23;s24;s20s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15BrN4O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.96765
Area:564.898
Solvation:-5.15481
Coulombic:-43.4886
Bond Count [?]
All:29
Single:19
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:447.307
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.52
LogP (Chemaxon):3.88

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