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Chemical ID: 6152344
Chemical ID:
6152344
Name [?]:
5-(3,4-dimethoxyphenyl)-2H-1,2,4-triazole-3-thiol
SMILES [?]:
COc1ccc(cc1OC)c2nc([nH]n2)S
InChi [?]:
InChI=1/C10H11N3O2S/c1-14-7-4-3-6(5-8(7)15-2)9-11-10(16)13-12-9/h3-5H,1-2H3,(H2,11,12,13,16)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,7,6,3,8,11,13,12,15,14,2,9,16/rA:16nCOCCCCCCOCCNCNNS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d11s14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11N3O2S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.61604 |
Area: | 414.125 |
Solvation: | -4.73709 |
Coulombic: | -32.4141 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 237.279 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.15 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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