Chemical ID: 4788412

Cc1ccc(c(c1)Br)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)Cl
Chemical ID:
4788412
Name [?]:
2-[[4-allyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methyl-phenyl)-acetamide
SMILES [?]:
Cc1ccc(c(c1)Br)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)Cl
InChi [?]:
InChI=1/C20H18BrClN4OS/c1-3-9-26-19(14-5-4-6-15(22)11-14)24-25-20(26)28-12-18(27)23-17-8-7-13(2)10-16(17)21/h3-8,10-11H,1,9,12H2,2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:21,1,20,24,23,25,3,4,19,7,27,12,2,22,26,6,5,10,17,14,8,28,9,16,15,18,11,13/rA:28nCCCCCCCBrNCOCSCNNCNCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrClN4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.727
Area:652.916
Solvation:-2.59593
Coulombic:-36.4881
Bond Count [?]
All:30
Single:20
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:477.806
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:7.0
LogP (Chemaxon):5.16

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