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Chemical ID: 5332242
Chemical ID:
5332242
Name [?]:
3-benzofuran-2-yl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)F)c3cc4ccccc4o3
InChi [?]:
InChI=1/C18H14FN3OS/c1-22-17(16-10-13-4-2-3-5-15(13)23-16)20-21-18(22)24-11-12-6-8-14(19)9-7-12/h2-10H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,19,22,10,14,11,13,17,8,9,18,12,23,16,3,6,15,4,5,2,24,7/E:(6,7)(8,9)/rA:24nCNCNNCSCCCCCCCFCCCCCCCCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s3;d16;s17;s18;d19;s20;d21;d18s22;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14FN3OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5697 |
Area: | 534.612 |
Solvation: | -2.79562 |
Coulombic: | -27.365 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.388 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.72 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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