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Chemical ID: 5625958
Chemical ID:
5625958
Name [?]:
4-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
CC(C)Cn1c(nnc1SCc2ccc(cc2)C#N)c3ccccc3F
InChi [?]:
InChI=1/C20H19FN4S/c1-14(2)12-25-19(17-5-3-4-6-18(17)21)23-24-20(25)26-13-16-9-7-15(11-22)8-10-16/h3-10,14H,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,22,23,21,24,14,16,13,17,18,4,11,2,15,12,20,25,6,9,26,19,7,8,5,10/E:(1,2)(7,8)(9,10)/rA:26nCCCCNCNNCSCCCCCCCCNCCCCCCF/rB:s1;s2;s2;s4;s5;d6;s7;s5d8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;t18;s6;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19FN4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.722 |
Area: | 587.209 |
Solvation: | -2.95819 |
Coulombic: | -22.8101 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.46 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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