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Chemical ID: 5127355
Chemical ID:
5127355
Name [?]:
2-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccccc2)c3ccncc3
InChi [?]:
InChI=1/C16H15N5OS/c1-21-15(12-7-9-17-10-8-12)19-20-16(21)23-11-14(22)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,19,23,20,22,8,18,12,9,3,6,21,11,4,5,2,10,7/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCNCNNCSCCONCCCCCCCCCNCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s3;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N5OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72346 |
Area: | 531.407 |
Solvation: | -3.56172 |
Coulombic: | -36.9052 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.28 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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