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Chemical ID: 5412389
Chemical ID:
5412389
Name [?]:
N-(3-cyanophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
c1ccc(cc1)n2cnnc2SCC(=O)Nc3cccc(c3)C#N
InChi [?]:
InChI=1/C17H13N5OS/c18-10-13-5-4-6-14(9-13)20-16(23)11-24-17-21-19-12-22(17)15-7-2-1-3-8-15/h1-9,12H,11H2,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,18,3,5,22,23,13,8,21,17,4,14,11,24,9,16,10,7,15,12/E:(2,3)(7,8)/rA:24nCCCCCCNCNNCSCCONCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N5OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5231 |
Area: | 558.798 |
Solvation: | -3.44689 |
Coulombic: | -35.1357 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.87 |
LogP (Chemaxon): | 2.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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