Chemical ID: 7337396

c1cc(ccc1OCc2[nH]c(nn2)SCC(=O)NCC(F)(F)F)Br
Chemical ID:
7337396
Name [?]:
2-[[5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILES [?]:
c1cc(ccc1OCc2[nH]c(nn2)SCC(=O)NCC(F)(F)F)Br
InChi [?]:
InChI=1/C13H12BrF3N4O2S/c14-8-1-3-9(4-2-8)23-5-10-19-12(21-20-10)24-6-11(22)18-7-13(15,16)17/h1-4H,5-7H2,(H,18,22)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,8,15,19,3,6,9,16,11,20,24,21,22,23,18,10,13,12,17,7,14/E:(1,2)(3,4)(15,16,17)/rA:24nCCCCCCOCCNCNNSCCONCCFFFBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;d9s12;s11;s14;s15;d16;s16;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12BrF3N4O2S
All Atoms:36
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.60657
Area:572.001
Solvation:-4.69345
Coulombic:-61.9308
Bond Count [?]
All:25
Single:19
Double:6
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:425.225
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.57
LogP (Chemaxon):2.15

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