Chemical ID: 5458925

c1ccc(cc1)n2cnnc2SCC(=O)Nc3cccc(c3)Br
Chemical ID:
5458925
Name [?]:
N-(3-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
c1ccc(cc1)n2cnnc2SCC(=O)Nc3cccc(c3)Br
InChi [?]:
InChI=1/C16H13BrN4OS/c17-12-5-4-6-13(9-12)19-15(22)10-23-16-20-18-11-21(16)14-7-2-1-3-8-14/h1-9,11H,10H2,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,18,3,5,22,13,8,21,17,4,14,11,23,9,16,10,7,15,12/E:(2,3)(7,8)/rA:23nCCCCCCNCNNCSCCONCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13BrN4OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.6267
Area:546.339
Solvation:-3.03179
Coulombic:-32.2675
Bond Count [?]
All:25
Single:16
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:389.271
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.94
LogP (Chemaxon):3.2

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