2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine

C12H18N6OS2 — CID 103344350

IUPAC2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
SMILESCC1SCC(c2noc(-c3cn(CCN)nn3)n2)SC1C
InChIInChI=1S/C12H18N6OS2/c1-7-8(2)21-10(6-20-7)11-14-12(19-16-11)9-5-18(4-3-13)17-15-9/h5,7-8,10H,3-4,6,13H2,1-2H3
InChIKeyOSFDFYLZXZJKBD-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.58
Rot. Bonds4

About 2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine

2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine (PubChem CID 103344350) has the molecular formula C12H18N6OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
PubChem CID103344350
Molecular FormulaC12H18N6OS2
Molecular Weight326.45 g/mol
Exact Mass326.10
IUPAC Name2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
SMILESCC1SCC(c2noc(-c3cn(CCN)nn3)n2)SC1C
InChIInChI=1S/C12H18N6OS2/c1-7-8(2)21-10(6-20-7)11-14-12(19-16-11)9-5-18(4-3-13)17-15-9/h5,7-8,10H,3-4,6,13H2,1-2H3
InChIKeyOSFDFYLZXZJKBD-UHFFFAOYSA-N
XLogP1.58
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 115385315
[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
CID 103344546
2-[4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 79077935
5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 103344457
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103344373
2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 103344474
2-[4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 79613967
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 103344533
2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136831419
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 103344502
ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate
CID 112631666

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine (CID 103344350) is 2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine is CC1SCC(c2noc(-c3cn(CCN)nn3)n2)SC1C.
What is the InChIKey of 2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The InChIKey is OSFDFYLZXZJKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS2/c1-7-8(2)21-10(6-20-7)11-14-12(19-16-11)9-5-18(4-3-13)17-15-9/h5,7-8,10H,3-4,6,13H2,1-2H3.
What are the key properties of 2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
2-[4-[3-(5,6-dimethyl-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 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine is sourced from PubChem (CID 103344350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).