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Chemical ID: 4788762
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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