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Chemical ID: 5164202
Chemical ID:
5164202
Name [?]:
2-[[4-ethyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NC(C)(C)C)c2ccco2
InChi [?]:
InChI=1/C14H20N4O2S/c1-5-18-12(10-7-6-8-20-10)16-17-13(18)21-9-11(19)15-14(2,3)4/h6-8H,5,9H2,1-4H3,(H,15,19)
InChi Info:
AuxInfo=1/1/N:1,14,15,16,2,19,18,20,9,17,10,4,7,13,12,5,6,3,11,21,8/E:(2,3,4)/rA:21nCCNCNNCSCCONCCCCCCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s13;s13;s4;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N4O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0011 |
Area: | 516.55 |
Solvation: | -2.91267 |
Coulombic: | -40.6582 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 308.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.39 |
LogP (Chemaxon): | 1.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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