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Chemical ID: 4788733
Chemical ID:
4788733
Name [?]:
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)N)c2ccccc2
InChi [?]:
InChI=1/C12H14N4OS/c1-2-16-11(9-6-4-3-5-7-9)14-15-12(16)18-8-10(13)17/h3-7H,2,8H2,1H3,(H2,13,17)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,9,13,10,4,7,12,5,6,3,11,8/E:(4,5)(6,7)/rA:18nCCNCNNCSCCONCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s4;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N4OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.66444 |
Area: | 449.99 |
Solvation: | -2.58531 |
Coulombic: | -38.2837 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 262.332 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.87 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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