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Chemical ID: 4479436
Chemical ID:
4479436
Name [?]:
2-[[4-ethyl-5-(p-tolylcarbamoylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenethyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NCCc2ccccc2)CC(=O)Nc3ccc(cc3)C
InChi [?]:
InChI=1/C23H27N5O2S/c1-3-28-20(15-21(29)25-19-11-9-17(2)10-12-19)26-27-23(28)31-16-22(30)24-14-13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H,24,30)(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,31,2,18,17,19,16,20,27,29,26,30,14,13,21,9,28,15,25,4,22,10,7,12,24,5,6,3,23,11,8/E:(5,6)(7,8)(9,10)(11,12)/rA:31nCCNCNNCSCCONCCCCCCCCCCONCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s4;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N5O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9537 |
Area: | 711.905 |
Solvation: | -4.84389 |
Coulombic: | -52.3581 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 437.559 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.53 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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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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