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Chemical ID: 5887634
Chemical ID:
5887634
Name [?]:
1-(4-methyl-1-piperidyl)-5-[[4-phenyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2c3ccccc3)SCCCCC(=O)N4CCC(CC4)C
InChi [?]:
InChI=1/C26H32N4OS/c1-20-11-13-22(14-12-20)25-27-28-26(30(25)23-8-4-3-5-9-23)32-19-7-6-10-24(31)29-17-15-21(2)16-18-29/h3-5,8-9,11-14,21H,6-7,10,15-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,16,15,17,22,21,14,18,23,3,7,4,6,28,30,27,31,20,2,29,5,13,24,8,11,9,10,26,12,25,19/E:(4,5)(8,9)(11,12)(13,14)(15,16)(17,18)/rA:32nCCCCCCCCNNCNCCCCCCSCCCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;s21;s22;s23;d24;s24;s26;s27;s28;s29;s26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N4OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.2225 |
Area: | 716.843 |
Solvation: | -2.6986 |
Coulombic: | -31.7468 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 448.625 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.56 |
LogP (Chemaxon): | 5.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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