2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide

C13H17N5O — CID 114419675

IUPAC2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide
SMILESCC(N)c1cn(CC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C13H17N5O/c1-10(14)12-8-18(17-16-12)9-13(19)15-7-11-5-3-2-4-6-11/h2-6,8,10H,7,9,14H2,1H3,(H,15,19)
InChIKeyOWCIDGBXKKXLDA-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.61
Rot. Bonds5

About 2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide

2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide (PubChem CID 114419675) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide
PubChem CID114419675
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide
SMILESCC(N)c1cn(CC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C13H17N5O/c1-10(14)12-8-18(17-16-12)9-13(19)15-7-11-5-3-2-4-6-11/h2-6,8,10H,7,9,14H2,1H3,(H,15,19)
InChIKeyOWCIDGBXKKXLDA-UHFFFAOYSA-N
XLogP0.61
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1-aminoethyl)triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 114419801
2-(4-acetamidotriazol-1-yl)-N-benzylacetamide
CID 112520101
N-(2-acetamidoethyl)-2-[4-(1-aminoethyl)triazol-1-yl]acetamide
CID 114419547
2-[4-[(1R)-1-aminoethyl]triazol-1-yl]acetic acid
CID 96739590
2-[4-(1-aminoethyl)triazol-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 114419663
2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 114419929
2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 114420083
N-(2-acetylphenyl)-2-[4-(1-aminoethyl)triazol-1-yl]acetamide
CID 114419537
2-[2-(1-aminoethyl)pyrrol-1-yl]-N-benzylacetamide
CID 79101821
2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 114419810
2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methylphenyl)acetamide
CID 114419901
2-[4-(1-aminopropyl)triazol-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 106227941

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide?
The IUPAC name of 2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide (CID 114419675) is 2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide?
The canonical SMILES for 2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide is CC(N)c1cn(CC(=O)NCc2ccccc2)nn1.
What is the InChIKey of 2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide?
The InChIKey is OWCIDGBXKKXLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10(14)12-8-18(17-16-12)9-13(19)15-7-11-5-3-2-4-6-11/h2-6,8,10H,7,9,14H2,1H3,(H,15,19).
What are the key properties of 2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide?
2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide has a molecular weight of 259.31 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide is sourced from PubChem (CID 114419675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).