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Chemical ID: 4502517
Chemical ID:
4502517
Name [?]:
2-fluoro-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccccc2)CNC(=O)c3ccccc3F
InChi [?]:
InChI=1/C19H17FN4O2S/c1-24-17(11-21-18(26)14-9-5-6-10-15(14)20)22-23-19(24)27-12-16(25)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,23,24,12,16,22,25,17,8,11,21,26,9,3,19,6,27,18,4,5,2,10,20,7/E:(3,4)(7,8)/rA:27nCNCNNCSCCOCCCCCCCNCOCCCCCCF/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s3;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17FN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1265 |
Area: | 609.838 |
Solvation: | -5.11946 |
Coulombic: | -45.8306 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 384.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.45 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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