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Chemical ID: 7164666
Chemical ID:
7164666
Name [?]:
4-[(4,5-dibromo-2-thienyl)methyleneamino]-1,2,4-triazole-3-thiol
SMILES [?]:
c1c(sc(c1Br)Br)C=Nn2cnnc2S
InChi [?]:
InChI=1/C7H4Br2N4S2/c8-5-1-4(15-6(5)9)2-11-13-3-10-12-7(13)14/h1-3H,(H,12,14)
InChi Info:
AuxInfo=1/1/N:1,8,11,2,5,4,14,6,7,12,9,13,10,15,3/rA:15nCCSCCBrBrCNNCNNCS/rB:d1;s2;s3;s1d4;s5;s4;s2;w8;s9;s10;d11;s12;s10d13;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4Br2N4S2 |
All Atoms: | 19 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.55137 |
Area: | 441.036 |
Solvation: | -2.47453 |
Coulombic: | -10.8697 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 368.074 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.53 |
LogP (Chemaxon): | 2.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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