N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C13H24N4O2S — CID 115337026

IUPACN-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24N4O2S/c1-3-6-14-12(11-5-7-20(18,19)9-11)8-13-15-10-16-17(13)4-2/h10-12,14H,3-9H2,1-2H3
InChIKeyDBVXBNBQAUDBES-UHFFFAOYSA-N
MW300.43 g/mol
LogP0.64
Rot. Bonds7

About N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 115337026) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID115337026
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC NameN-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24N4O2S/c1-3-6-14-12(11-5-7-20(18,19)9-11)8-13-15-10-16-17(13)4-2/h10-12,14H,3-9H2,1-2H3
InChIKeyDBVXBNBQAUDBES-UHFFFAOYSA-N
XLogP0.64
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115336951
3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66033517
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 115337039
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-[2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2,4,5-trimethyloxolan-3-yl)ethyl]propan-1-amine
CID 105002168
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002052
4-[2-(1,1-dioxothiolan-3-yl)-2-(propylamino)ethyl]pyridin-2-amine
CID 115337065
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115336818
N-[1-(1,1-dioxothiolan-3-yl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 83182675
1-cyclooctyl-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 80603042
1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
CID 113289799
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 115336880

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 115337026) is N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1CC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is DBVXBNBQAUDBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-3-6-14-12(11-5-7-20(18,19)9-11)8-13-15-10-16-17(13)4-2/h10-12,14H,3-9H2,1-2H3.
What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 300.43 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115337026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).