Chemical ID: 7291714

Cn1c(nnc1SCC(=O)c2cc(c(c(c2)OC)OC)OC)c3ccccc3
Chemical ID:
7291714
Name [?]:
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2cc(c(c(c2)OC)OC)OC)c3ccccc3
InChi [?]:
InChI=1/C20H21N3O4S/c1-23-19(13-8-6-5-7-9-13)21-22-20(23)28-12-15(24)14-10-16(25-2)18(27-4)17(11-14)26-3/h5-11H,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,22,20,26,25,27,24,28,16,12,8,23,11,9,15,13,14,3,6,4,5,2,10,17,21,19,7/E:(2,3)(6,7)(8,9)(10,11)(16,17)(25,26)/rA:28nCNCNNCSCCOCCCCCCOCOCOCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s13;s21;s3;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O4S
All Atoms:49
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:8.18804
Area:620.105
Solvation:-7.31459
Coulombic:-42.028
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:399.465
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.46
LogP (Chemaxon):2.52

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue