1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine

C13H24N4O2S — CID 105002052

IUPAC1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1CC)C1CCCCS1(=O)=O
InChIInChI=1S/C13H24N4O2S/c1-3-14-11(9-13-15-10-16-17(13)4-2)12-7-5-6-8-20(12,18)19/h10-12,14H,3-9H2,1-2H3
InChIKeyXFMNLSUVOMXALK-UHFFFAOYSA-N
MW300.43 g/mol
LogP0.79
Rot. Bonds6

About 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine

1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 105002052) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID105002052
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1CC)C1CCCCS1(=O)=O
InChIInChI=1S/C13H24N4O2S/c1-3-14-11(9-13-15-10-16-17(13)4-2)12-7-5-6-8-20(12,18)19/h10-12,14H,3-9H2,1-2H3
InChIKeyXFMNLSUVOMXALK-UHFFFAOYSA-N
XLogP0.79
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
CID 105012402
1-cyclooctyl-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 80603042
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064052
N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine
CID 115998241
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115337026
1-cyclobutyl-N-ethyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 103169001
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
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 79096058
(1S)-1-cyclopentyl-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81395391
1-cyclooctyl-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80611657

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine (CID 105002052) is 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine is CCNC(Cc1ncnn1CC)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is XFMNLSUVOMXALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-3-14-11(9-13-15-10-16-17(13)4-2)12-7-5-6-8-20(12,18)19/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 300.43 g/mol, XLogP of 0.79, 6 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-(2-ethyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 105002052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).