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Chemical ID: 4789385
Chemical ID:
4789385
Name [?]:
N-(3-fluorophenyl)-2-[[5-(2-furyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)F)c3ccco3
InChi [?]:
InChI=1/C15H13FN4O2S/c1-20-14(12-6-3-7-22-12)18-19-15(20)23-9-13(21)17-11-5-2-4-10(16)8-11/h2-8H,9H2,1H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,14,21,15,13,20,22,17,8,16,12,19,9,3,6,18,11,4,5,2,10,23,7/rA:23nCNCNNCSCCONCCCCCCFCCCCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s3;d19;s20;d21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13FN4O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87964 |
Area: | 524.464 |
Solvation: | -4.23195 |
Coulombic: | -43.6214 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.354 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.39 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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