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Chemical ID: 5300597
Chemical ID:
5300597
Name [?]:
2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccc(cc2)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H16ClFN4OS/c1-2-11-25-18(13-3-5-14(20)6-4-13)23-24-19(25)27-12-17(26)22-16-9-7-15(21)8-10-16/h2-10H,1,11-12H2,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,22,26,23,25,16,18,15,19,3,10,21,24,17,14,11,5,8,27,20,13,6,7,4,12,9/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCCCNCNNCSCCONCCCCCCFCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s5;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClFN4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6072 |
Area: | 611.565 |
Solvation: | -3.68193 |
Coulombic: | -39.2281 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.874 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.93 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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