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Chemical ID: 6147915
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
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Experimental Annotations
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Descriptor Annotations
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