Chemical ID: 5117102

Cc1c(cccc1Cl)NC(=O)CSc2nnc(n2CC=C)c3ccccc3Br
Chemical ID:
5117102
Name [?]:
2-[[4-allyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methyl-phenyl)-acetamide
SMILES [?]:
Cc1c(cccc1Cl)NC(=O)CSc2nnc(n2CC=C)c3ccccc3Br
InChi [?]:
InChI=1/C20H18BrClN4OS/c1-3-11-26-19(14-7-4-5-8-15(14)21)24-25-20(26)28-12-18(27)23-17-10-6-9-16(22)13(17)2/h3-10H,1,11-12H2,2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:21,1,20,24,25,5,23,26,6,4,19,12,2,22,27,7,3,10,17,14,28,8,9,16,15,18,11,13/rA:28nCCCCCCCClNCOCSCNNCNCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrClN4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.3195
Area:645.685
Solvation:-2.8226
Coulombic:-36.2284
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:6.79
LogP (Chemaxon):5.16

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