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Chemical ID: 5122009
Chemical ID:
5122009
Name [?]:
3-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2c(cccc2Cl)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H14Cl2FN3S/c1-2-23-16(11-6-8-12(18)9-7-11)21-22-17(23)24-10-13-14(19)4-3-5-15(13)20/h3-9H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,14,12,19,23,20,22,9,18,21,10,15,11,4,7,24,16,17,5,6,3,8/E:(6,7)(8,9)/rA:24nCCNCNNCSCCCCCCCClFCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s11;s4;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14Cl2FN3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9285 |
Area: | 568.275 |
Solvation: | -2.27837 |
Coulombic: | -19.6187 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 7.33 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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