ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate

C11H19N5O3 — CID 106209418

IUPACethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)Cn1cc(CCCCN)nn1
InChIInChI=1S/C11H19N5O3/c1-2-19-11(18)13-10(17)8-16-7-9(14-15-16)5-3-4-6-12/h7H,2-6,8,12H2,1H3,(H,13,17,18)
InChIKeyVMYPNPCJIBSHQI-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.17
Rot. Bonds7

About ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate

ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate (PubChem CID 106209418) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate
PubChem CID106209418
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Nameethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)Cn1cc(CCCCN)nn1
InChIInChI=1S/C11H19N5O3/c1-2-19-11(18)13-10(17)8-16-7-9(14-15-16)5-3-4-6-12/h7H,2-6,8,12H2,1H3,(H,13,17,18)
InChIKeyVMYPNPCJIBSHQI-UHFFFAOYSA-N
XLogP-0.17
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416
2-[4-(4-aminobutyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 106209480
N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]benzamide
CID 106221027
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 106220901
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
2-[4-(3-aminopropyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 106221459
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
2-[4-(3-aminopropyl)triazol-1-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 106220974
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 106220964

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate (CID 106209418) is ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate is CCOC(=O)NC(=O)Cn1cc(CCCCN)nn1.
What is the InChIKey of ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate?
The InChIKey is VMYPNPCJIBSHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-2-19-11(18)13-10(17)8-16-7-9(14-15-16)5-3-4-6-12/h7H,2-6,8,12H2,1H3,(H,13,17,18).
What are the key properties of ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate?
ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate has a molecular weight of 269.30 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate is sourced from PubChem (CID 106209418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).