Chemical ID: 5305667

COc1cccc(c1)c2nnc(n2c3ccc(cc3)Cl)SCc4ccccc4F
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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