Chemical ID: 4790509

C=CCn1c(nnc1SCc2ccccc2F)c3ccccc3
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

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Descriptor Annotations

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