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Chemical ID: 4872500
Chemical ID:
4872500
Name [?]:
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)-acetamide
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2N)C3CCCCC3)C
InChi [?]:
InChI=1/C19H27N5OS/c1-12-9-13(2)17(14(3)10-12)21-16(25)11-26-19-23-22-18(24(19)20)15-7-5-4-6-8-15/h9-10,15H,4-8,11,20H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,8,26,23,22,24,21,25,7,3,12,2,6,4,20,10,5,17,14,19,9,16,15,18,11,13/E:(2,3)(5,6)(7,8)(9,10)(13,14)/rA:26nCCCCCCCCNCOCSCNNCNNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;s21;s22;s23;s20s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27N5OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0951 |
Area: | 602.627 |
Solvation: | -2.97059 |
Coulombic: | -42.7924 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.517 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.68 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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