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Chemical ID: 4790871
Chemical ID:
4790871
Name [?]:
2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)N)c2ccccc2
InChi [?]:
InChI=1/C13H14N4OS/c1-2-8-17-12(10-6-4-3-5-7-10)15-16-13(17)19-9-11(14)18/h2-7H,1,8-9H2,(H2,14,18)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,19,3,10,14,11,5,8,13,6,7,4,12,9/E:(4,5)(6,7)/rA:19nCCCNCNNCSCCONCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s5;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N4OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.96535 |
Area: | 463.375 |
Solvation: | -2.61902 |
Coulombic: | -39.9307 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.343 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.06 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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