Chemical ID: 5332242

Cn1c(nnc1SCc2ccc(cc2)F)c3cc4ccccc4o3
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

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Descriptor Annotations

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