Chemical ID: 3874792

CCCCn1c(nnc1SCC(=O)N2CCOCC2)c3ccco3
Chemical ID:
3874792
Name [?]:
2-[[4-butyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholino-ethanone
SMILES [?]:
CCCCn1c(nnc1SCC(=O)N2CCOCC2)c3ccco3
InChi [?]:
InChI=1/C16H22N4O3S/c1-2-3-6-20-15(13-5-4-9-23-13)17-18-16(20)24-12-14(21)19-7-10-22-11-8-19/h4-5,9H,2-3,6-8,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,22,21,4,15,19,23,16,18,11,20,12,6,9,7,8,14,5,13,17,24,10/E:(7,8)(10,11)/rA:24nCCCCNCNNCSCCONCCOCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s14s18;s6;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H22N4O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.71697
Area:571.663
Solvation:-4.5746
Coulombic:-44.0393
Bond Count [?]
All:26
Single:21
Double:5
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:350.437
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.76
LogP (Chemaxon):1.2

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Descriptor Annotations

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