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Chemical ID: 4456600
Chemical ID:
4456600
Name [?]:
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccccc2F)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H21FN4O2S/c1-3-25-18(12-14-8-10-15(27-2)11-9-14)23-24-20(25)28-13-19(26)22-17-7-5-4-6-16(17)21/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,16,15,17,14,22,26,23,25,20,9,21,24,18,13,4,10,7,19,12,5,6,3,11,27,8/E:(8,9)(10,11)/rA:28nCCNCNNCSCCONCCCCCCFCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s4;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21FN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6363 |
Area: | 625.068 |
Solvation: | -4.99038 |
Coulombic: | -44.0513 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.84 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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