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Chemical ID: 5925129

Chemical ID:

5925129

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)N2CCOCC2)c3ccco3

InChi [?]:

InChI=1/C14H18N4O3S/c1-2-18-13(11-4-3-7-21-11)15-16-14(18)22-10-12(19)17-5-8-20-9-6-17/h3-4,7H,2,5-6,8-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,20,19,13,17,21,14,16,9,18,10,4,7,5,6,12,3,11,15,22,8/E:(5,6)(8,9)/rA:22nCCNCNNCSCCONCCOCCCCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s4;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₄O₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.39758
Area:	518.774
Solvation:	-4.57176
Coulombic:	-43.3187

Bond Count [?]

All:	24
Single:	19
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	322.384
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.83
LogP (Chemaxon):	0.33

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