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Chemical ID: 5358210
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
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Experimental Annotations
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Descriptor Annotations
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