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Chemical ID: 4767353
Chemical ID:
4767353
Name [?]:
4-methyl-5-(2-pyridyl)-2H-1,2,4-triazole-3-thione
SMILES [?]:
Cn1c(n[nH]c1=S)c2ccccn2
InChi [?]:
InChI=1/C8H8N4S/c1-12-7(10-11-8(12)13)6-4-2-3-5-9-6/h2-5H,1H3,(H,11,13)
InChi Info:
AuxInfo=1/1/N:1,10,11,9,12,8,3,6,13,4,5,2,7/rA:13nCNCNNCSCCCCCN/rB:s1;s2;d3;s4;s2s5;d6;s3;s8;d9;s10;d11;d8s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N4S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.20096 |
Area: | 347.884 |
Solvation: | -1.49613 |
Coulombic: | -24.581 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 192.242 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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