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Chemical ID: 7294574
Chemical ID:
7294574
Name [?]:
2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)NCC(F)(F)F)c2ccccc2
InChi [?]:
InChI=1/C15H15F3N4OS/c1-2-8-22-13(11-6-4-3-5-7-11)20-21-14(22)24-9-12(23)19-10-15(16,17)18/h2-7H,1,8-10H2,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,2,22,21,23,20,24,3,10,14,19,11,5,8,15,16,17,18,13,6,7,4,12,9/E:(4,5)(6,7)(16,17,18)/rA:24nCCCNCNNCSCCONCCFFFCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;s15;s15;s5;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15F3N4OS |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.90646 |
Area: | 539.288 |
Solvation: | -3.57575 |
Coulombic: | -53.1155 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 356.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.0 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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