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

C14H26N4O2S — CID 115336951

IUPACN-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N4O2S/c1-3-6-15-13(12-5-8-21(19,20)10-12)9-14-16-11-17-18(14)7-4-2/h11-13,15H,3-10H2,1-2H3
InChIKeyZZDIOACFRCIQGU-UHFFFAOYSA-N
MW314.46 g/mol
LogP1.03
Rot. Bonds8

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

N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 115336951) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID115336951
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC NameN-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N4O2S/c1-3-6-15-13(12-5-8-21(19,20)10-12)9-14-16-11-17-18(14)7-4-2/h11-13,15H,3-10H2,1-2H3
InChIKeyZZDIOACFRCIQGU-UHFFFAOYSA-N
XLogP1.03
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115337026
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 115337039
3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66033517
1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 80604052
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-methylpyrazol-4-yl)ethanamine
CID 115336880
[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105265858
N-[1-(1,1-dioxothiolan-3-yl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 83182675
1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 105112040
1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
CID 113289799
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
3-N,3-N,3-trimethyl-2-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butane-2,3-diamine
CID 79053430

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 115336951) is N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-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-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1CCC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is ZZDIOACFRCIQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-3-6-15-13(12-5-8-21(19,20)10-12)9-14-16-11-17-18(14)7-4-2/h11-13,15H,3-10H2,1-2H3.
What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 314.46 g/mol, XLogP of 1.03, 8 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-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115336951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).