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Chemical ID: 5820148
Chemical ID:
5820148
Name [?]:
8-[(2-amino-1,2,4-triazol-3-yl)sulfanyl]-4-methyl-7-thia-1,5,9-triazabicyclo[4.3.0]nona-3,5,8-trien-2-one
SMILES [?]:
Cc1cc(=O)n2c(n1)sc(n2)Sc3ncnn3N
InChi [?]:
InChI=1/C8H7N7OS2/c1-4-2-5(16)14-7(12-4)18-8(13-14)17-6-10-3-11-15(6)9/h2-3H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,15,2,4,13,7,10,18,14,16,8,11,6,17,5,12,9/rA:18nCCCCONCNSCNSCNCNNN/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s6d10;s10;s12;d13;s14;d15;s13s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7N7OS2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36596 |
Area: | 434.782 |
Solvation: | -3.50359 |
Coulombic: | -42.3475 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 281.32 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | -0.89 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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