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Chemical ID: 5164198
Chemical ID:
5164198
Name [?]:
N,N-diethyl-2-[[4-ethyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)N(CC)CC)c2ccco2
InChi [?]:
InChI=1/C14H20N4O2S/c1-4-17(5-2)12(19)10-21-14-16-15-13(18(14)6-3)11-8-7-9-20-11/h7-9H,4-6,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:14,16,1,13,15,2,19,18,20,9,17,10,4,7,5,6,12,3,11,21,8/E:(1,2)(4,5)/rA:21nCCNCNNCSCCONCCCCCCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s12;s15;s4;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N4O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0031 |
Area: | 521.886 |
Solvation: | -3.04408 |
Coulombic: | -36.1216 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 308.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.08 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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