Chemical ID: 3851258

Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3ccccc3Br
Chemical ID:
3851258
Name [?]:
N-(2-bromophenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3ccccc3Br
InChi [?]:
InChI=1/C19H19BrN4O2S/c1-13-6-5-7-14(10-13)26-11-17-22-23-19(24(17)2)27-12-18(25)21-16-9-4-3-8-15(16)20/h3-10H,11-12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,15,24,23,4,3,5,25,22,7,9,17,2,6,26,21,10,18,13,27,20,11,12,14,19,8,16/rA:27nCCCCCCCOCCNNCNCSCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19BrN4O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.7556
Area:635.634
Solvation:-4.13522
Coulombic:-41.1324
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):3.4

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