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Chemical ID: 7009272
Chemical ID:
7009272
Name [?]:
7-[(1,3-diphenylpyrazol-4-yl)methylene]-3-(3-pyridyl)-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
c1ccc(cc1)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6cccnc6
InChi [?]:
InChI=1/C25H16N6OS/c32-24-21(33-25-27-23(29-31(24)25)18-10-7-13-26-15-18)14-19-16-30(20-11-5-2-6-12-20)28-22(19)17-8-3-1-4-9-17/h1-16H
InChi Info:
AuxInfo=1/0/N:1,15,2,6,14,16,30,3,5,29,13,17,31,18,33,9,4,28,8,12,19,7,26,20,23,32,25,11,27,10,22,21,24/E:(3,4)(5,6)(8,9)(11,12)/rA:33nCCCCCCCCCNNCCCCCCCCCONCSNCNCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s8;w18;s19;d20;s20;s22;s19s23;d23;s25;s22d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H16N6OS |
All Atoms: | 49 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9439 |
Area: | 672.258 |
Solvation: | -3.86253 |
Coulombic: | -34.9126 |
Bond Count [?]
All: | 38 |
Single: | 23 |
Double: | 15 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 448.5 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.52 |
LogP (Chemaxon): | 5.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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