Chemical ID: 5296855

COc1ccc(cc1)c2nnc(n2c3ccccc3)SCc4cccc(c4)F
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

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Descriptor Annotations

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