Chemical ID: 5412389

c1ccc(cc1)n2cnnc2SCC(=O)Nc3cccc(c3)C#N
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

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Descriptor Annotations

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