Chemical ID: 5358210

Cn1c(nnc1SCc2ccccc2Cl)c3cc4ccccc4o3
Chemical ID:
5358210
Name [?]:
3-benzofuran-2-yl-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILES [?]:
Cn1c(nnc1SCc2ccccc2Cl)c3cc4ccccc4o3
InChi [?]:
InChI=1/C18H14ClN3OS/c1-22-17(16-10-12-6-3-5-9-15(12)23-16)20-21-18(22)24-11-13-7-2-4-8-14(13)19/h2-10H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,20,12,21,19,10,13,22,17,8,18,9,14,23,16,3,6,15,4,5,2,24,7/rA:24nCNCNNCSCCCCCCCClCCCCCCCCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s3;d16;s17;s18;d19;s20;d21;d18s22;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14ClN3OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.8877
Area:552.26
Solvation:-1.91875
Coulombic:-24.5611
Bond Count [?]
All:27
Single:18
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:355.842
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:6.18
LogP (Chemaxon):5.07

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue