2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone

C14H25N5O — CID 106227802

IUPAC2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone
SMILESCCC(N)c1cn(CC(=O)N2CCCCCCC2)nn1
InChIInChI=1S/C14H25N5O/c1-2-12(15)13-10-19(17-16-13)11-14(20)18-8-6-4-3-5-7-9-18/h10,12H,2-9,11,15H2,1H3
InChIKeyLCAVEISGBITBOZ-UHFFFAOYSA-N
MW279.39 g/mol
LogP1.48
Rot. Bonds4

About 2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone

2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone (PubChem CID 106227802) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone
PubChem CID106227802
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone
SMILESCCC(N)c1cn(CC(=O)N2CCCCCCC2)nn1
InChIInChI=1S/C14H25N5O/c1-2-12(15)13-10-19(17-16-13)11-14(20)18-8-6-4-3-5-7-9-18/h10,12H,2-9,11,15H2,1H3
InChIKeyLCAVEISGBITBOZ-UHFFFAOYSA-N
XLogP1.48
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1-aminopropyl)triazol-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 106228324
2-[4-(1-aminopropyl)triazol-1-yl]-N-cyclohexylacetamide
CID 106227686
N-[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]propanamide
CID 112530434
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
N-[1-[2-(azepan-1-yl)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112530504
2-[4-(1-aminopropyl)triazol-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 106228496
1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone
CID 66192997
3-[4-(1-aminopropyl)triazol-1-yl]-N-carbamoylpropanamide
CID 106227966
5-[4-(1-aminopropyl)triazol-1-yl]pentan-1-ol
CID 106227649
2-[4-(1-aminopropyl)triazol-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 106227951
2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 106228504
2-[4-(1-aminopropyl)triazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 106227465

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone?
The IUPAC name of 2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone (CID 106227802) is 2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone.
What is the SMILES notation for 2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone?
The canonical SMILES for 2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone is CCC(N)c1cn(CC(=O)N2CCCCCCC2)nn1.
What is the InChIKey of 2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone?
The InChIKey is LCAVEISGBITBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-2-12(15)13-10-19(17-16-13)11-14(20)18-8-6-4-3-5-7-9-18/h10,12H,2-9,11,15H2,1H3.
What are the key properties of 2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone?
2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone has a molecular weight of 279.39 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone is sourced from PubChem (CID 106227802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).