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

C9H17N5O — CID 106209353

IUPAC2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(CCCCN)nn1
InChIInChI=1S/C9H17N5O/c1-11-9(15)7-14-6-8(12-13-14)4-2-3-5-10/h6H,2-5,7,10H2,1H3,(H,11,15)
InChIKeyLSRXJDULIXWXQB-UHFFFAOYSA-N
MW211.27 g/mol
LogP-0.69
Rot. Bonds6

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

2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide (PubChem CID 106209353) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
PubChem CID106209353
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(CCCCN)nn1
InChIInChI=1S/C9H17N5O/c1-11-9(15)7-14-6-8(12-13-14)4-2-3-5-10/h6H,2-5,7,10H2,1H3,(H,11,15)
InChIKeyLSRXJDULIXWXQB-UHFFFAOYSA-N
XLogP-0.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-0.69
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-propan-2-ylacetamide
CID 106209238
ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate
CID 106209418
2-[4-(4-aminobutyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 106209480
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
3-[1-(3-aminopropyl)triazol-4-yl]-N-methylpropanamide
CID 139444913
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 106220901
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
2-[4-(2-aminoethyl)triazol-1-yl]-N-tert-butylacetamide
CID 116642329
N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]benzamide
CID 106221027
2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 106209205
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 106220964

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide (CID 106209353) is 2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(CCCCN)nn1.
What is the InChIKey of 2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide?
The InChIKey is LSRXJDULIXWXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-11-9(15)7-14-6-8(12-13-14)4-2-3-5-10/h6H,2-5,7,10H2,1H3,(H,11,15).
What are the key properties of 2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide?
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide has a molecular weight of 211.27 g/mol, XLogP of -0.69, 6 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-methylacetamide is sourced from PubChem (CID 106209353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).