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Chemical ID: 5637445
Chemical ID:
5637445
Name [?]:
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3)C(F)(F)F
InChi [?]:
InChI=1/C16H18F3N5O3S2/c1-23-14(16(17,18)19)21-22-15(23)28-10-13(25)20-11-4-6-12(7-5-11)29(26,27)24-8-2-3-9-24/h4-7H,2-3,8-10H2,1H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,23,24,13,17,14,16,22,25,8,12,15,9,3,6,26,27,28,29,11,4,5,2,21,10,19,20,7,18/E:(2,3)(4,5)(6,7)(8,9)(17,18,19)(26,27)/CRV:29.6/rA:29nCNCNNCSCCONCCCCCCSOONCCCCCFFF/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;d18;s18;s21;s22;s23;s21s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18F3N5O3S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2996 |
Area: | 627.358 |
Solvation: | -4.38434 |
Coulombic: | -58.7444 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.11 |
LogP (Chemaxon): | 1.85 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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