2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide

C12H23N5O2 — CID 106209416

IUPAC2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(CCCCN)nn1
InChIInChI=1S/C12H23N5O2/c1-19-8-4-7-14-12(18)10-17-9-11(15-16-17)5-2-3-6-13/h9H,2-8,10,13H2,1H3,(H,14,18)
InChIKeyNYPMYYOWLBGCTP-UHFFFAOYSA-N
MW269.35 g/mol
LogP-0.29
Rot. Bonds10

About 2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 106209416) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID106209416
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Name2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(CCCCN)nn1
InChIInChI=1S/C12H23N5O2/c1-19-8-4-7-14-12(18)10-17-9-11(15-16-17)5-2-3-6-13/h9H,2-8,10,13H2,1H3,(H,14,18)
InChIKeyNYPMYYOWLBGCTP-UHFFFAOYSA-N
XLogP-0.29
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 106220901
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735160
N-butyl-2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]acetamide
CID 66205021
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate
CID 106209418
2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 106209205
2-[4-(4-aminobutyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 106209480
3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
CID 107460973
2-[4-(diethoxymethyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 66214348

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide (CID 106209416) is 2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cc(CCCCN)nn1.
What is the InChIKey of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is NYPMYYOWLBGCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-19-8-4-7-14-12(18)10-17-9-11(15-16-17)5-2-3-6-13/h9H,2-8,10,13H2,1H3,(H,14,18).
What are the key properties of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide?
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 269.35 g/mol, XLogP of -0.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 106209416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).