Chemical ID: 5370745

Cc1ccc(cc1)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)Br
Chemical ID:
5370745
Name [?]:
N-(4-bromophenyl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C19H19BrN4O2S/c1-13-3-9-16(10-4-13)26-11-17-22-23-19(24(17)2)27-12-18(25)21-15-7-5-14(20)6-8-15/h3-10H,11-12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,15,3,7,23,25,22,26,4,6,9,17,2,24,21,5,10,18,13,27,20,11,12,14,19,8,16/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCCCCCCCOCCNNCNCSCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19BrN4O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.6803
Area:641.119
Solvation:-4.34771
Coulombic:-40.5102
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:447.35
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.45
LogP (Chemaxon):4.05

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Descriptor Annotations

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