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Chemical ID: 7320025
Chemical ID:
7320025
Name [?]:
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc(cc2)F)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H15ClFN3O2S/c1-23-17(10-25-15-8-4-13(19)5-9-15)21-22-18(23)26-11-16(24)12-2-6-14(20)7-3-12/h2-9H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,16,22,24,13,15,21,25,18,8,11,23,14,20,9,3,6,26,17,4,5,2,10,19,7/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCNCNNCSCCOCCCCCCFCOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClFN3O2S |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0027 |
Area: | 608.87 |
Solvation: | -5.21907 |
Coulombic: | -32.0827 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.848 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.58 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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