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Chemical ID: 7291714
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
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Experimental Annotations
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Descriptor Annotations
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