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Chemical ID: 4788412
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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