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Chemical ID: 5416011
Chemical ID:
5416011
Name [?]:
2-[[5-[(2,3-dichlorophenyl)carbamoylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)F)CC(=O)Nc3cccc(c3Cl)Cl
InChi [?]:
InChI=1/C20H18Cl2FN5O2S/c1-2-28-16(10-17(29)25-15-5-3-4-14(21)19(15)22)26-27-20(28)31-11-18(30)24-13-8-6-12(23)7-9-13/h3-9H,2,10-11H2,1H3,(H,24,30)(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,26,27,25,15,17,14,18,20,9,16,13,28,24,4,21,10,29,7,31,30,19,12,23,5,6,3,22,11,8/E:(6,7)(8,9)/rA:31nCCNCNNCSCCONCCCCCCFCCONCCCCCCClCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s4;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18Cl2FN5O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1894 |
Area: | 693.826 |
Solvation: | -5.15627 |
Coulombic: | -55.1903 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 482.359 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.2 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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