Chemical ID: 4196369

c1cc(cc(c1)C(F)(F)F)Cc2cnc(s2)NC(=O)CC#N
Chemical ID:
4196369
Name [?]:
3-nitrido-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-propanamide
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)Cc2cnc(s2)NC(=O)CC#N
InChi [?]:
InChI=1/C14H10F3N3OS/c15-14(16,17)10-3-1-2-9(6-10)7-11-8-19-13(22-11)20-12(21)4-5-18/h1-3,6,8H,4,7H2,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,21,4,11,13,3,5,12,18,15,7,8,9,10,22,14,17,19,16/E:(15,16,17)/rA:22nCCCCCCCFFFCCCNCSNCOCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;d12;s13;d14;s12s15;s15;s17;d18;s18;s20;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H10F3N3OS
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:7.46265
Area:508.236
Solvation:-5.24324
Coulombic:-44.681
Bond Count [?]
All:23
Single:16
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:325.31
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.47
LogP (Chemaxon):3.39

Name Annotations

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Descriptor Annotations

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