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Chemical ID: 5377563
Chemical ID:
5377563
Name [?]:
2-[[5-[(3,4-dimethylphenyl)carbamoylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)F)CC(=O)Nc3ccc(c(c3)C)C
InChi [?]:
InChI=1/C22H24FN5O2S/c1-4-28-19(12-20(29)25-18-8-5-14(2)15(3)11-18)26-27-22(28)31-13-21(30)24-17-9-6-16(23)7-10-17/h5-11H,4,12-13H2,1-3H3,(H,24,30)(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,31,30,2,26,15,17,25,14,18,29,20,9,27,28,16,13,24,4,21,10,7,19,12,23,5,6,3,22,11,8/E:(6,7)(9,10)/rA:31nCCNCNNCSCCONCCCCCCFCCONCCCCCCCC/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;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24FN5O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4225 |
Area: | 678.158 |
Solvation: | -5.53143 |
Coulombic: | -53.7858 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 441.523 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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