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Chemical ID: 4790509
Chemical ID:
4790509
Name [?]:
4-allyl-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILES [?]:
C=CCn1c(nnc1SCc2ccccc2F)c3ccccc3
InChi [?]:
InChI=1/C18H16FN3S/c1-2-12-22-17(14-8-4-3-5-9-14)20-21-18(22)23-13-15-10-6-7-11-16(15)19/h2-11H,1,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,21,20,22,13,14,19,23,12,15,3,10,18,11,16,5,8,17,6,7,4,9/E:(4,5)(8,9)/rA:23nCCCNCNNCSCCCCCCCFCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s5;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16FN3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7159 |
Area: | 520.19 |
Solvation: | -2.28888 |
Coulombic: | -21.5398 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.28 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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