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Chemical ID: 7125546

Chemical ID:

7125546

Name [?]:

2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES [?]:

Cn1c(nnc1SCC(=O)[O-])c2ccc(c(c2)OC)OC

InChi [?]:

InChI=1/C13H15N3O4S/c1-16-12(14-15-13(16)21-7-11(17)18)8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,17,18)/p-1

InChi Info:

AuxInfo=1/1/N:1,21,19,13,14,17,8,12,15,16,9,3,6,4,5,2,10,11,20,18,7/E:(17,18)/rA:21nCNCNNCSCCOO-CCCCCCOCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s3;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₃O₄S-
All Atoms:	35
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	-34.1365
Area:	498.635
Solvation:	-46.6024
Coulombic:	-26.1465

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	308.334
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.26
LogP (Chemaxon):	1.09

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