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Chemical ID: 4421163
Chemical ID:
4421163
Name [?]:
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)-ethanone
SMILES [?]:
Cc1ccccc1OCc2nnc(n2C)SCC(=O)N3CCN(CC3)c4ccccc4
InChi [?]:
InChI=1/C23H27N5O2S/c1-18-8-6-7-11-20(18)30-16-21-24-25-23(26(21)2)31-17-22(29)28-14-12-27(13-15-28)19-9-4-3-5-10-19/h3-11H,12-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,29,28,30,4,5,3,27,31,6,22,24,21,25,9,17,2,26,7,10,18,13,11,12,14,23,20,19,8,16/E:(4,5)(9,10)(12,13)(14,15)/rA:31nCCCCCCCOCCNNCNCSCCONCCNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;s22;s23;s20s24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N5O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2647 |
Area: | 691.984 |
Solvation: | -5.03491 |
Coulombic: | -42.9532 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.559 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.83 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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