Chemical ID: 5440477

COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)Nc3cccc(c3)F
Chemical ID:
5440477
Name [?]:
2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)Nc3cccc(c3)F
InChi [?]:
InChI=1/C20H19FN4O2S/c1-3-11-25-19(14-7-9-17(27-2)10-8-14)23-24-20(25)28-13-18(26)22-16-6-4-5-15(21)12-16/h3-10,12H,1,11,13H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:16,1,15,24,25,23,5,7,4,8,14,27,18,6,26,22,3,19,9,12,28,21,10,11,13,20,2,17/E:(7,8)(9,10)/rA:28nCOCCCCCCCNNCNCCCSCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19FN4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.2996
Area:614.999
Solvation:-5.07534
Coulombic:-45.3479
Bond Count [?]
All:30
Single:20
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:398.455
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.22
LogP (Chemaxon):3.92

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Descriptor Annotations

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