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Chemical ID: 4717886
Chemical ID:
4717886
Name [?]:
3-[(2-chlorothiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazole
SMILES [?]:
c1c(sc(n1)Cl)CSc2nc[nH]n2
InChi [?]:
InChI=1/C6H5ClN4S2/c7-5-8-1-4(13-5)2-12-6-9-3-10-11-6/h1,3H,2H2,(H,9,10,11)
InChi Info:
AuxInfo=1/1/N:1,7,11,2,4,9,6,5,10,12,13,8,3/rA:13nCCSCNClCSCNCNN/rB:d1;s2;s3;s1d4;s4;s2;s7;s8;s9;d10;s11;d9s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H5ClN4S2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97973 |
Area: | 396.229 |
Solvation: | -1.92599 |
Coulombic: | -22.6846 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 232.716 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 0.9 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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