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Chemical ID: 5837326
Chemical ID:
5837326
Name [?]:
2-[[4-methyl-5-(2-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)N2CCN(CC2)c3ccccc3)COc4ccc5ccccc5c4
InChi [?]:
InChI=1/C26H27N5O2S/c1-29-24(18-33-23-12-11-20-7-5-6-8-21(20)17-23)27-28-26(29)34-19-25(32)31-15-13-30(14-16-31)22-9-3-2-4-10-22/h2-12,17H,13-16,18-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,30,31,29,32,18,22,27,26,13,15,12,16,34,23,8,28,33,17,25,3,9,6,4,5,2,14,11,10,24,7/E:(3,4)(9,10)(13,14)(15,16)/rA:34nCNCNNCSCCONCCNCCCCCCCCCOCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s3;s23;s24;s25;d26;s27;s28;d29;s30;d31;d28s32;d25s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N5O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8583 |
Area: | 726.078 |
Solvation: | -5.29365 |
Coulombic: | -43.6296 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.591 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.87 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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