Chemical ID: 5421958

Cn1c(nnc1SCC(=O)Nc2cccc(c2)Br)c3ccc(cc3)OC
Chemical ID:
5421958
Name [?]:
N-(3-bromophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)Br)c3ccc(cc3)OC
InChi [?]:
InChI=1/C18H17BrN4O2S/c1-23-17(12-6-8-15(25-2)9-7-12)21-22-18(23)26-11-16(24)20-14-5-3-4-13(19)10-14/h3-10H,11H2,1-2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,26,14,15,13,20,24,21,23,17,8,19,16,12,22,9,3,6,18,11,4,5,2,10,25,7/E:(6,7)(8,9)/rA:26nCNCNNCSCCONCCCCCCBrCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s3;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17BrN4O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.8519
Area:601.871
Solvation:-4.1949
Coulombic:-40.3377
Bond Count [?]
All:28
Single:19
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:433.323
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.24
LogP (Chemaxon):3.84

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