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Chemical ID: 7455816
Chemical ID:
7455816
Name [?]:
N-(5-isopropyl-3H-1,3,4-thiadiazol-2-ylidene)-N'-[3-(trifluoromethyl)phenyl]-butanediamide
SMILES [?]:
CC(C)c1n[nH]c(=NC(=O)CCC(=O)Nc2cccc(c2)C(F)(F)F)s1
InChi [?]:
InChI=1/C16H17F3N4O2S/c1-9(2)14-22-23-15(26-14)21-13(25)7-6-12(24)20-11-5-3-4-10(8-11)16(17,18)19/h3-5,8-9H,6-7H2,1-2H3,(H,20,24)(H,21,23,25)
InChi Info:
AuxInfo=1/1/N:1,3,18,19,17,12,11,21,2,20,16,13,9,4,7,22,23,24,25,15,8,5,6,14,10,26/E:(1,2)(17,18,19)/rA:26nCCCCNNCNCOCCCONCCCCCCCFFFS/rB:s1;s2;s2;d4;s5;s6;w7;s8;d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s4s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17F3N4O2S |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8725 |
Area: | 584.669 |
Solvation: | -3.74417 |
Coulombic: | -63.6338 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.393 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.82 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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