Chemical ID: 4465019

Cn1c(nnc1SCC(=O)Nc2cccc(c2)SC)c3ccc(cc3)Br
Chemical ID:
4465019
Name [?]:
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)SC)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H17BrN4OS2/c1-23-17(12-6-8-13(19)9-7-12)21-22-18(23)26-11-16(24)20-14-4-3-5-15(10-14)25-2/h3-10H,11H2,1-2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,19,14,13,15,21,25,22,24,17,8,20,23,12,16,9,3,6,26,11,4,5,2,10,18,7/E:(6,7)(8,9)/rA:26nCNCNNCSCCONCCCCCCSCCCCCCCBr/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s3;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17BrN4OS2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.3244
Area:621.146
Solvation:-3.20429
Coulombic:-34.3609
Bond Count [?]
All:28
Single:19
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:449.39
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.07
LogP (Chemaxon):4.74

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