Chemical ID: 3928308

CCn1c(nnc1SCC(=O)Nc2cccc(c2)F)C(C)C
Chemical ID:
3928308
Name [?]:
2-[(4-ethyl-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)F)C(C)C
InChi [?]:
InChI=1/C15H19FN4OS/c1-4-20-14(10(2)3)18-19-15(20)22-9-13(21)17-12-7-5-6-11(16)8-12/h5-8,10H,4,9H2,1-3H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,21,22,2,15,16,14,18,9,20,17,13,10,4,7,19,12,5,6,3,11,8/E:(2,3)/rA:22nCCNCNNCSCCONCCCCCCFCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H19FN4OS
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.74565
Area:531.114
Solvation:-3.5322
Coulombic:-35.6183
Bond Count [?]
All:23
Single:17
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:322.402
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.94
LogP (Chemaxon):2.96

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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