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Chemical ID: 3874200
Chemical ID:
3874200
Name [?]:
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
Cc1ccc(cc1)OCc2nnc(n2C)SCC(=O)N3CCN(CC3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C24H29N5O3S/c1-18-4-8-21(9-5-18)32-16-22-25-26-24(27(22)2)33-17-23(30)29-14-12-28(13-15-29)19-6-10-20(31-3)11-7-19/h4-11H,12-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,33,3,7,27,31,4,6,28,30,22,24,21,25,9,17,2,26,29,5,10,18,13,11,12,14,23,20,19,32,8,16/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33nCCCCCCCOCCNNCNCSCCONCCNCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;s22;s23;s20s24;s23;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N5O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8653 |
Area: | 731.18 |
Solvation: | -6.41415 |
Coulombic: | -48.9302 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.585 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.95 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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