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Chemical ID: 7468755
Chemical ID:
7468755
Name [?]:
5-ethyl-4-[(3-methyl-2-thienyl)methyleneamino]-1,2,4-triazole-3-thiol
SMILES [?]:
CCc1nnc(n1N=Cc2c(ccs2)C)S
InChi [?]:
InChI=1/C10H12N4S2/c1-3-9-12-13-10(15)14(9)11-6-8-7(2)4-5-16-8/h4-6H,3H2,1-2H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,15,2,12,13,9,11,10,3,6,8,4,5,7,16,14/rA:16nCCCNNCNNCCCCCSCS/rB:s1;s2;d3;s4;d5;s3s6;s7;w8;s9;d10;s11;d12;s10s13;s11;s6;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12N4S2 |
All Atoms: | 28 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92763 |
Area: | 439.457 |
Solvation: | -2.05878 |
Coulombic: | -12.4079 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 252.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.02 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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