Chemical ID: 6446514

CC(C)Cn1c(nnc1SCC(=O)Nc2cccc(c2)C(F)(F)F)c3ccccc3
Chemical ID:
6446514
Name [?]:
2-[(4-isobutyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
CC(C)Cn1c(nnc1SCC(=O)Nc2cccc(c2)C(F)(F)F)c3ccccc3
InChi [?]:
InChI=1/C21H21F3N4OS/c1-14(2)12-28-19(15-7-4-3-5-8-15)26-27-20(28)30-13-18(29)25-17-10-6-9-16(11-17)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,3,28,27,29,17,26,30,18,16,20,4,11,2,25,19,15,12,6,9,21,22,23,24,14,7,8,5,13,10/E:(1,2)(4,5)(7,8)(22,23,24)/rA:30nCCCCNCNNCSCCONCCCCCCCFFFCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s6;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21F3N4OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.1979
Area:625.527
Solvation:-3.44025
Coulombic:-53.6238
Bond Count [?]
All:32
Single:23
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:434.479
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.53
LogP (Chemaxon):5.39

Name Annotations

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Descriptor Annotations

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