2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide

C11H21N5O — CID 63998333

IUPAC2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide
SMILESCCCCNC(=O)Cn1cc(C(C)(C)N)nn1
InChIInChI=1S/C11H21N5O/c1-4-5-6-13-10(17)8-16-7-9(14-15-16)11(2,3)12/h7H,4-6,8,12H2,1-3H3,(H,13,17)
InChIKeySIKHJFKDWPWPGR-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.39
Rot. Bonds6

About 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide

2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide (PubChem CID 63998333) has the molecular formula C11H21N5O and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide
PubChem CID63998333
Molecular FormulaC11H21N5O
Molecular Weight239.32 g/mol
Exact Mass239.17
IUPAC Name2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide
SMILESCCCCNC(=O)Cn1cc(C(C)(C)N)nn1
InChIInChI=1S/C11H21N5O/c1-4-5-6-13-10(17)8-16-7-9(14-15-16)11(2,3)12/h7H,4-6,8,12H2,1-3H3,(H,13,17)
InChIKeySIKHJFKDWPWPGR-UHFFFAOYSA-N
XLogP0.39
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.39
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-(2-aminopropan-2-yl)triazol-1-yl]-N-(2-phenylethyl)acetamide
CID 63999159
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N,N-dibutylacetamide
CID 63999942
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 63999342
2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900
3-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-propan-2-ylpropanamide
CID 63999720
N-butyl-2-(4-methylpyrazol-1-yl)acetamide
CID 19526650
4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxamide
CID 107345403
N-butyl-2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]acetamide
CID 66205021
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
CID 63999160
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-propylacetamide
CID 62399435
ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107345027
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide?
The IUPAC name of 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide (CID 63998333) is 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide.
What is the SMILES notation for 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide?
The canonical SMILES for 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide is CCCCNC(=O)Cn1cc(C(C)(C)N)nn1.
What is the InChIKey of 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide?
The InChIKey is SIKHJFKDWPWPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O/c1-4-5-6-13-10(17)8-16-7-9(14-15-16)11(2,3)12/h7H,4-6,8,12H2,1-3H3,(H,13,17).
What are the key properties of 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide?
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide has a molecular weight of 239.32 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-butylacetamide is sourced from PubChem (CID 63998333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).