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Chemical ID: 6617168
Chemical ID:
6617168
Name [?]:
N-phenyl-2-[[4-propyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2ccccc2)c3ccncc3
InChi [?]:
InChI=1/C18H19N5OS/c1-2-12-23-17(14-8-10-19-11-9-14)21-22-18(23)25-13-16(24)20-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,19,21,25,22,24,3,10,20,14,11,5,8,23,13,6,7,4,12,9/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCCNCNNCSCCONCCCCCCCCCNCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s5;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N5OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9072 |
Area: | 574.142 |
Solvation: | -3.44632 |
Coulombic: | -37.6391 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 353.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.06 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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