Chemical ID: 3954236

Cn1c(nnc1SCC(=O)NC2CCCC2)c3ccc4c(c3)OCO4
Chemical ID:
3954236
Name [?]:
2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentyl-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)NC2CCCC2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C17H20N4O3S/c1-21-16(11-6-7-13-14(8-11)24-10-23-13)19-20-17(21)25-9-15(22)18-12-4-2-3-5-12/h6-8,12H,2-5,9-10H2,1H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,16,18,19,22,8,24,17,12,20,21,9,3,6,11,4,5,2,10,25,23,7/E:(2,3)(4,5)/rA:25nCNCNNCSCCONCCCCCCCCCCCOCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s12s15;s3;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20N4O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.171
Area:570.814
Solvation:-4.09933
Coulombic:-49.0169
Bond Count [?]
All:28
Single:22
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:360.432
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.98
LogP (Chemaxon):2.01

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Descriptor Annotations

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