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Chemical ID: 5597388
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
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Experimental Annotations
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Descriptor Annotations
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