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Chemical ID: 6182995
Chemical ID:
6182995
Name [?]:
N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILES [?]:
c1ccc(cc1)C(=O)CSc2nnc(n2c3ccc(cc3)F)CNC(=O)c4ccccc4
InChi [?]:
InChI=1/C24H19FN4O2S/c25-19-11-13-20(14-12-19)29-22(15-26-23(31)18-9-5-2-6-10-18)27-28-24(29)32-16-21(30)17-7-3-1-4-8-17/h1-14H,15-16H2,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,30,2,6,29,31,3,5,28,32,18,20,17,21,23,9,4,27,19,16,7,14,25,11,22,24,13,12,15,8,26,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCCOCSCNNCNCCCCCCFCNCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FN4O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5275 |
Area: | 690.855 |
Solvation: | -4.74393 |
Coulombic: | -47.7782 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 446.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.02 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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