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Chemical ID: 3928308
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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