2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide

C11H21N5O — CID 106209238

IUPAC2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1cc(CCCCN)nn1
InChIInChI=1S/C11H21N5O/c1-9(2)13-11(17)8-16-7-10(14-15-16)5-3-4-6-12/h7,9H,3-6,8,12H2,1-2H3,(H,13,17)
InChIKeyOGUAOSIFXZDGBG-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.08
Rot. Bonds7

About 2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide

2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 106209238) has the molecular formula C11H21N5O and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID106209238
Molecular FormulaC11H21N5O
Molecular Weight239.32 g/mol
Exact Mass239.17
IUPAC Name2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1cc(CCCCN)nn1
InChIInChI=1S/C11H21N5O/c1-9(2)13-11(17)8-16-7-10(14-15-16)5-3-4-6-12/h7,9H,3-6,8,12H2,1-2H3,(H,13,17)
InChIKeyOGUAOSIFXZDGBG-UHFFFAOYSA-N
XLogP0.08
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-aminobutyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 106209480
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide
CID 52946860
ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate
CID 106209418
5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
CID 104538700
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
2-[4-(2-aminoethyl)triazol-1-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 116642302
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
CID 106221461

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide (CID 106209238) is 2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1cc(CCCCN)nn1.
What is the InChIKey of 2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is OGUAOSIFXZDGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O/c1-9(2)13-11(17)8-16-7-10(14-15-16)5-3-4-6-12/h7,9H,3-6,8,12H2,1-2H3,(H,13,17).
What are the key properties of 2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide?
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 239.32 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 106209238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).