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Chemical ID: 4462631
Chemical ID:
4462631
Name [?]:
1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc(cc2)F)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H13FN4O3S/c1-21-16(12-3-2-4-14(9-12)22(24)25)19-20-17(21)26-10-15(23)11-5-7-13(18)8-6-11/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,12,16,13,15,23,8,11,18,14,22,9,3,6,17,4,5,2,24,10,25,26,7/E:(5,6)(7,8)(24,25)/CRV:22.5/rA:26nCNCNNCSCCOCCCCCCFCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s20;d21;d18s22;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13FN4O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.86728 |
Area: | 573.35 |
Solvation: | -9.46646 |
Coulombic: | -35.4787 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.05 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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