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Chemical ID: 5540023
Chemical ID:
5540023
Name [?]:
N-(4-bromo-2-methyl-phenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cc(ccc1NC(=O)CSc2nnc(n2C)COc3ccccc3Cl)Br
InChi [?]:
InChI=1/C19H18BrClN4O2S/c1-12-9-13(20)7-8-15(12)22-18(26)11-28-19-24-23-17(25(19)2)10-27-16-6-4-3-5-14(16)21/h3-9H,10-11H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,18,24,23,25,22,5,6,3,19,11,2,4,26,7,21,16,9,13,28,27,8,15,14,17,10,20,12/rA:28nCCCCCCCNCOCSCNNCNCCOCCCCCCClBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;s21;d22;s23;d24;d21s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18BrClN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2108 |
Area: | 666.124 |
Solvation: | -4.44226 |
Coulombic: | -40.9637 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.795 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.86 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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