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Chemical ID: 5411690
Chemical ID:
5411690
Name [?]:
2-[[5-[(4-fluorophenyl)carbamoylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2nccs2)CC(=O)Nc3ccc(cc3)F
InChi [?]:
InChI=1/C16H15FN6O2S2/c1-23-12(8-13(24)19-11-4-2-10(17)3-5-11)21-22-16(23)27-9-14(25)20-15-18-6-7-26-15/h2-7H,8-9H2,1H3,(H,19,24)(H,18,20,25)
InChi Info:
AuxInfo=1/1/N:1,23,25,22,26,14,15,17,8,24,21,3,18,9,12,6,27,13,20,11,4,5,2,19,10,16,7/E:(2,3)(4,5)/rA:27nCNCNNCSCCONCNCCSCCONCCCCCCF/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s3;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15FN6O2S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83296 |
Area: | 615.584 |
Solvation: | -6.55664 |
Coulombic: | -57.0363 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.46 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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