Chemical ID: 5164202

CCn1c(nnc1SCC(=O)NC(C)(C)C)c2ccco2
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

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Descriptor Annotations

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