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Chemical ID: 5296855
Chemical ID:
5296855
Name [?]:
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1)c2nnc(n2c3ccccc3)SCc4cccc(c4)F
InChi [?]:
InChI=1/C22H18FN3OS/c1-27-20-12-10-17(11-13-20)21-24-25-22(26(21)19-8-3-2-4-9-19)28-15-16-6-5-7-18(23)14-16/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,24,23,25,15,19,5,7,4,8,27,21,22,6,26,14,3,9,12,28,10,11,13,2,20/E:(3,4)(8,9)(10,11)(12,13)/rA:28nCOCCCCCCCNNCNCCCCCCSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18FN3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2278 |
Area: | 597.378 |
Solvation: | -3.70669 |
Coulombic: | -27.0238 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.462 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.14 |
LogP (Chemaxon): | 5.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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