Chemical ID: 5297174

CCn1c(nnc1SCC(=O)Nc2cccc(c2)F)COc3ccccc3
Chemical ID:
5297174
Name [?]:
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)F)COc3ccccc3
InChi [?]:
InChI=1/C19H19FN4O2S/c1-2-24-17(12-26-16-9-4-3-5-10-16)22-23-19(24)27-13-18(25)21-15-8-6-7-14(20)11-15/h3-11H,2,12-13H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,25,24,26,15,16,14,23,27,18,20,9,17,13,22,4,10,7,19,12,5,6,3,11,21,8/E:(4,5)(9,10)/rA:27nCCNCNNCSCCONCCCCCCFCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19FN4O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.1837
Area:610.908
Solvation:-5.08897
Coulombic:-44.2749
Bond Count [?]
All:29
Single:20
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:386.444
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.8
LogP (Chemaxon):3.27

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue