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Chemical ID: 5305667
Chemical ID:
5305667
Name [?]:
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
COc1cccc(c1)c2nnc(n2c3ccc(cc3)Cl)SCc4ccccc4F
InChi [?]:
InChI=1/C22H17ClFN3OS/c1-28-19-7-4-6-15(13-19)21-25-26-22(27(21)18-11-9-17(23)10-12-18)29-14-16-5-2-3-8-20(16)24/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,26,5,24,6,4,27,16,18,15,19,8,22,7,23,17,14,3,28,9,12,20,29,10,11,13,2,21/E:(9,10)(11,12)/rA:29nCOCCCCCCCNNCNCCCCCCClSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17ClFN3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0428 |
Area: | 631.516 |
Solvation: | -3.74507 |
Coulombic: | -27.0557 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 425.907 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.77 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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