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Chemical ID: 5545741
Chemical ID:
5545741
Name [?]:
2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)OC(C)c2nnc(n2C)SCC(=O)Nc3ccccc3F
InChi [?]:
InChI=1/C21H23FN4O2S/c1-4-15-9-11-16(12-10-15)28-14(2)20-24-25-21(26(20)3)29-13-19(27)23-18-8-6-5-7-17(18)22/h5-12,14H,4,13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,11,17,2,26,25,27,24,4,8,5,7,19,10,3,6,28,23,20,12,15,29,22,13,14,16,21,9,18/E:(9,10)(11,12)/rA:29cCCCCCCCCOCCCNNCNCSCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s10;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23FN4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6373 |
Area: | 652.265 |
Solvation: | -4.66937 |
Coulombic: | -46.0268 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 414.497 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.8 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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