1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine

C12H22N4O2S — CID 107064052

IUPAC1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
SMILESCCNC(Cc1cn(C)nn1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H22N4O2S/c1-3-13-11(8-10-9-16(2)15-14-10)12-6-4-5-7-19(12,17)18/h9,11-13H,3-8H2,1-2H3
InChIKeyNYIAIZBLGMAYKY-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.30
Rot. Bonds5

About 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine

1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine (PubChem CID 107064052) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
PubChem CID107064052
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
SMILESCCNC(Cc1cn(C)nn1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H22N4O2S/c1-3-13-11(8-10-9-16(2)15-14-10)12-6-4-5-7-19(12,17)18/h9,11-13H,3-8H2,1-2H3
InChIKeyNYIAIZBLGMAYKY-UHFFFAOYSA-N
XLogP0.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107065689
1-(4,4-dimethylcyclohexyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107049504
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
CID 105012402
1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025549
N-ethyl-2-(1-methyltriazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanamine
CID 107063738
1-(7-bicyclo[4.1.0]heptanyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064594
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 106866668
2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 104519934
N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 104520163
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064143
N-[2-(1-methyltriazol-4-yl)-1-(oxan-2-yl)ethyl]propan-1-amine
CID 107064615

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine (CID 107064052) is 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine is CCNC(Cc1cn(C)nn1)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
The InChIKey is NYIAIZBLGMAYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-3-13-11(8-10-9-16(2)15-14-10)12-6-4-5-7-19(12,17)18/h9,11-13H,3-8H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine has a molecular weight of 286.40 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine is sourced from PubChem (CID 107064052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).