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Chemical ID: 5706342
Chemical ID:
5706342
Name [?]:
5-(4-pyridyl)-2H-1,2,4-triazole-3-thiol
SMILES [?]:
c1cnccc1c2nc([nH]n2)S
InChi [?]:
InChI=1/C7H6N4S/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,6,7,9,3,8,11,10,12/E:(1,2)(3,4)/rA:12nCCNCCCCNCNNS/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6N4S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.5198 |
Area: | 339.554 |
Solvation: | -1.96906 |
Coulombic: | -22.756 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 178.215 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.34 |
LogP (Chemaxon): | 1.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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