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Chemical ID: 5420463
Chemical ID:
5420463
Name [?]:
N-(3-fluorophenyl)-2-[[5-[(2-methoxy-4-methyl-phenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(c(c1)OC)OCc2nnc(n2C)SCC(=O)Nc3cccc(c3)F
InChi [?]:
InChI=1/C20H21FN4O3S/c1-13-7-8-16(17(9-13)27-3)28-11-18-23-24-20(25(18)2)29-12-19(26)22-15-6-4-5-14(21)10-15/h4-10H,11-12H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,17,9,25,26,24,3,4,7,28,11,19,2,27,23,5,6,12,20,15,29,22,13,14,16,21,8,10,18/rA:29nCCCCCCCOCOCCNNCNCSCCONCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21FN4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.0533 |
Area: | 653.571 |
Solvation: | -7.28596 |
Coulombic: | -49.9216 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.47 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.46 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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