Chemical ID: 7300369

CCOc1ccc(cc1)n2c(nnc2SCC(=O)N3CCOCC3)c4ccccc4Cl
Chemical ID:
7300369
Name [?]:
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholino-ethanone
SMILES [?]:
CCOc1ccc(cc1)n2c(nnc2SCC(=O)N3CCOCC3)c4ccccc4Cl
InChi [?]:
InChI=1/C22H23ClN4O3S/c1-2-30-17-9-7-16(8-10-17)27-21(18-5-3-4-6-19(18)23)24-25-22(27)31-15-20(28)26-11-13-29-14-12-26/h3-10H,2,11-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,27,28,26,29,6,8,5,9,20,24,21,23,16,7,4,25,30,17,11,14,31,12,13,19,10,18,22,3,15/E:(7,8)(9,10)(11,12)(13,14)/rA:31nCCOCCCCCCNCNNCSCCONCCOCCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;s20;s21;s22;s19s23;s11;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23ClN4O3S
All Atoms:54
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.4697
Area:680.31
Solvation:-5.53811
Coulombic:-44.515
Bond Count [?]
All:34
Single:25
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:458.962
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.23
LogP (Chemaxon):3.06

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Descriptor Annotations

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