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Chemical ID: 4749527
Chemical ID:
4749527
Name [?]:
5-(4-methyl-2-thienyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILES [?]:
Cc1cc(sc1)c2nc(no2)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C14H9F3N2OS/c1-8-6-11(21-7-8)13-18-12(19-20-13)9-2-4-10(5-3-9)14(15,16)17/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,17,14,16,3,6,2,12,15,4,9,7,18,19,20,21,8,10,11,5/E:(2,3)(4,5)(15,16,17)/rA:21nCCCCSCCNCNOCCCCCCCFFF/rB:s1;s2;d3;s4;d2s5;s4;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9F3N2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8109 |
Area: | 471.866 |
Solvation: | -1.98574 |
Coulombic: | -33.5371 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.295 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.2 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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