Chemical ID: 4788762

C=CCn1c(nnc1SCc2ccccc2F)c3ccc(cc3)Cl
Chemical ID:
4788762
Name [?]:
4-allyl-3-(4-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
C=CCn1c(nnc1SCc2ccccc2F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H15ClFN3S/c1-2-11-23-17(13-7-9-15(19)10-8-13)21-22-18(23)24-12-14-5-3-4-6-16(14)20/h2-10H,1,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,13,14,12,15,19,23,20,22,3,10,18,11,21,16,5,8,24,17,6,7,4,9/E:(7,8)(9,10)/rA:24nCCCNCNNCSCCCCCCCFCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s5;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15ClFN3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.5855
Area:555.563
Solvation:-2.3036
Coulombic:-21.5095
Bond Count [?]
All:26
Single:17
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:359.849
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:6.9
LogP (Chemaxon):5.6

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Descriptor Annotations

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