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Chemical ID: 5364457
Chemical ID:
5364457
Name [?]:
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)-acetamide
SMILES [?]:
c1ccc(c(c1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4cc(cc(c4)Cl)Cl)F
InChi [?]:
InChI=1/C22H21Cl2FN4OS/c23-14-10-15(24)12-16(11-14)26-20(30)13-31-22-28-27-21(18-8-4-5-9-19(18)25)29(22)17-6-2-1-3-7-17/h4-5,8-12,17H,1-3,6-7,13H2,(H,26,30)
InChi Info:
AuxInfo=1/1/N:15,14,16,1,2,13,17,6,3,26,24,28,19,25,27,23,12,5,4,20,7,10,30,29,31,22,8,9,11,21,18/E:(2,3)(6,7)(11,12)(14,15)(23,24)/rA:31nCCCCCCCNNCNCCCCCCSCCONCCCCCCClClF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s12;s13;s14;s15;s12s16;s10;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2FN4OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5386 |
Area: | 691.034 |
Solvation: | -3.73728 |
Coulombic: | -38.432 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 479.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.76 |
LogP (Chemaxon): | 6.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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