2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine

C12H18N6OS2 — CID 115385315

IUPAC2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
SMILESCCC1SCCSC1c1noc(-c2cn(CCN)nn2)n1
InChIInChI=1S/C12H18N6OS2/c1-2-9-10(21-6-5-20-9)11-14-12(19-16-11)8-7-18(4-3-13)17-15-8/h7,9-10H,2-6,13H2,1H3
InChIKeyMKJGBRIQFYIQAG-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.59
Rot. Bonds5

About 2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine

2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine (PubChem CID 115385315) has the molecular formula C12H18N6OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
PubChem CID115385315
Molecular FormulaC12H18N6OS2
Molecular Weight326.45 g/mol
Exact Mass326.10
IUPAC Name2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
SMILESCCC1SCCSC1c1noc(-c2cn(CCN)nn2)n1
InChIInChI=1S/C12H18N6OS2/c1-2-9-10(21-6-5-20-9)11-14-12(19-16-11)8-7-18(4-3-13)17-15-8/h7,9-10H,2-6,13H2,1H3
InChIKeyMKJGBRIQFYIQAG-UHFFFAOYSA-N
XLogP1.59
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 103344350
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 115385364
[6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 115385219
2-[4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 79077935
2-[4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 79613967
ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate
CID 112631666
1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 115385248
3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 115385359
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 115385301
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
2-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 115389102
[1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 115433828

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine (CID 115385315) is 2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine is CCC1SCCSC1c1noc(-c2cn(CCN)nn2)n1.
What is the InChIKey of 2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The InChIKey is MKJGBRIQFYIQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS2/c1-2-9-10(21-6-5-20-9)11-14-12(19-16-11)8-7-18(4-3-13)17-15-8/h7,9-10H,2-6,13H2,1H3.
What are the key properties of 2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine has a molecular weight of 326.45 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine is sourced from PubChem (CID 115385315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).