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Chemical ID: 7261159
Chemical ID:
7261159
Name [?]:
N-(5-chloro-2-pyridyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
COc1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4ccc(cn4)Cl
InChi [?]:
InChI=1/C22H24ClN5O2S/c1-30-18-10-7-15(8-11-18)21-26-27-22(28(21)17-5-3-2-4-6-17)31-14-20(29)25-19-12-9-16(23)13-24-19/h7-13,17H,2-6,14H2,1H3,(H,24,25,29)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,5,7,27,4,8,26,29,21,6,28,14,3,25,22,9,12,31,30,24,10,11,13,23,2,20/E:(3,4)(5,6)(7,8)(10,11)/rA:31nCOCCCCCCCNNCNCCCCCCSCCONCCCCCNCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;s15;s16;s17;s14s18;s12;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClN5O2S |
All Atoms: | 55 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8623 |
Area: | 684.6 |
Solvation: | -5.25265 |
Coulombic: | -44.5452 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.977 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.37 |
LogP (Chemaxon): | 4.53 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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