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Chemical ID: 7301031
Chemical ID:
7301031
Name [?]:
1-(4-ethoxyphenyl)-2-[[4-(2-methoxyethyl)-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
CCOc1ccc(cc1)C(=O)CSc2nnc(n2CCOC)c3cccc(c3)C
InChi [?]:
InChI=1/C22H25N3O3S/c1-4-28-19-10-8-17(9-11-19)20(26)15-29-22-24-23-21(25(22)12-13-27-3)18-7-5-6-16(2)14-18/h5-11,14H,4,12-13,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,22,2,25,26,24,6,8,5,9,19,20,28,12,27,7,23,4,10,17,14,16,15,18,11,21,3,13/E:(8,9)(10,11)/rA:29nCCOCCCCCCCOCSCNNCNCCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s17;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O3S |
All Atoms: | 54 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4376 |
Area: | 663.215 |
Solvation: | -5.1428 |
Coulombic: | -37.3334 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 411.518 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.7 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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