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Chemical ID: 3869018

Chemical ID:

3869018

Name [?]:

2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholino-ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)N2CCOCC2)c3cccc(c3)C

InChi [?]:

InChI=1/C17H22N4O2S/c1-3-21-16(14-6-4-5-13(2)11-14)18-19-17(21)24-12-15(22)20-7-9-23-10-8-20/h4-6,11H,3,7-10,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,2,20,21,19,13,17,14,16,23,9,22,18,10,4,7,5,6,12,3,11,15,8/E:(7,8)(9,10)/rA:24nCCNCNNCSCCONCCOCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s4;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₂N₄O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.90651
Area:	556.841
Solvation:	-4.0145
Coulombic:	-36.9281

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	346.448
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.57
LogP (Chemaxon):	1.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value