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Chemical ID: 4502368
Chemical ID:
4502368
Name [?]:
2-[[4-ethyl-5-(p-tolylcarbamoylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)F)CC(=O)Nc3ccc(cc3)C
InChi [?]:
InChI=1/C21H22FN5O2S/c1-3-27-18(12-19(28)23-16-9-7-14(2)8-10-16)25-26-21(27)30-13-20(29)24-17-6-4-5-15(22)11-17/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,30,2,15,16,14,26,28,25,29,18,20,9,27,17,24,13,4,21,10,7,19,23,12,5,6,3,22,11,8/E:(7,8)(9,10)/rA:30nCCNCNNCSCCONCCCCCCFCCONCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN5O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0238 |
Area: | 661.955 |
Solvation: | -5.52506 |
Coulombic: | -54.0994 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.496 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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