Chemical ID: 5597388

CCCn1c(nnc1SCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)O
Chemical ID:
5597388
Name [?]:
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-hydroxy-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)O
InChi [?]:
InChI=1/C14H14ClF3N4O2S/c1-2-5-22-12(24)20-21-13(22)25-7-11(23)19-10-6-8(14(16,17)18)3-4-9(10)15/h3-4,6H,2,5,7H2,1H3,(H,19,23)(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,2,17,18,3,15,10,16,19,14,11,5,8,21,20,22,23,24,13,6,7,4,12,25,9/E:(16,17,18)/rA:25nCCCNCNNCSCCONCCCCCCClCFFFO/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s16;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H14ClF3N4O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.5711
Area:572.834
Solvation:-3.74975
Coulombic:-69.5759
Bond Count [?]
All:26
Single:20
Double:6
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:394.801
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.99
LogP (Chemaxon):3.19

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue