Chemical ID: 4421163

Cc1ccccc1OCc2nnc(n2C)SCC(=O)N3CCN(CC3)c4ccccc4
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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