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Chemical ID: 5306826
Chemical ID:
5306826
Name [?]:
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc(cc2)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H13ClFN3OS/c1-22-16(12-2-6-13(18)7-3-12)20-21-17(22)24-10-15(23)11-4-8-14(19)9-5-11/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,23,12,16,20,22,13,15,8,11,18,21,14,9,3,6,24,17,4,5,2,10,7/E:(2,3)(4,5)(6,7)(8,9)/rA:24nCNCNNCSCCOCCCCCCFCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClFN3OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2504 |
Area: | 558.582 |
Solvation: | -3.71417 |
Coulombic: | -25.6601 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.822 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.9 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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