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Chemical ID: 6183078
Chemical ID:
6183078
Name [?]:
N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)NCc2nnc(n2c3ccc(cc3)F)SCC(=O)c4ccccc4
InChi [?]:
InChI=1/C28H27FN4O2S/c1-28(2,3)21-11-9-20(10-12-21)26(35)30-17-25-31-32-27(33(25)23-15-13-22(29)14-16-23)36-18-24(34)19-7-5-4-6-8-19/h4-16H,17-18H2,1-3H3,(H,30,35)
InChi Info:
AuxInfo=1/1/N:1,3,4,34,33,35,32,36,7,9,6,10,22,24,21,25,14,28,31,8,5,23,20,29,15,11,18,2,26,13,16,17,19,30,12,27/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:36nCCCCCCCCCCCONCCNNCNCCCCCCFSCCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27FN4O2S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5886 |
Area: | 771.067 |
Solvation: | -4.68804 |
Coulombic: | -48.4133 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 502.604 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.83 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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