Chemical ID: 5545741

CCc1ccc(cc1)OC(C)c2nnc(n2C)SCC(=O)Nc3ccccc3F
Chemical ID:
5545741
Name [?]:
2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)OC(C)c2nnc(n2C)SCC(=O)Nc3ccccc3F
InChi [?]:
InChI=1/C21H23FN4O2S/c1-4-15-9-11-16(12-10-15)28-14(2)20-24-25-21(26(20)3)29-13-19(27)23-18-8-6-5-7-17(18)22/h5-12,14H,4,13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,11,17,2,26,25,27,24,4,8,5,7,19,10,3,6,28,23,20,12,15,29,22,13,14,16,21,9,18/E:(9,10)(11,12)/rA:29cCCCCCCCCOCCCNNCNCSCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s10;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23FN4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:11.6373
Area:652.265
Solvation:-4.66937
Coulombic:-46.0268
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:414.497
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.8
LogP (Chemaxon):3.68

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