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Chemical ID: 6600950
Chemical ID:
6600950
Name [?]:
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridyl)-acetamide
SMILES [?]:
COc1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4c(cc(cn4)Cl)Cl
InChi [?]:
InChI=1/C22H23Cl2N5O2S/c1-31-17-9-7-14(8-10-17)21-27-28-22(29(21)16-5-3-2-4-6-16)32-13-19(30)26-20-18(24)11-15(23)12-25-20/h7-12,16H,2-6,13H2,1H3,(H,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,5,7,4,8,27,29,21,6,28,14,3,26,22,25,9,12,31,32,30,24,10,11,13,23,2,20/E:(3,4)(5,6)(7,8)(9,10)/rA:32nCOCCCCCCCNNCNCCCCCCSCCONCCCCCNClCl/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23Cl2N5O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.958 |
Area: | 711.769 |
Solvation: | -4.8362 |
Coulombic: | -45.4039 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 492.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.99 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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