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Chemical ID: 3874792
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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