1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole

C11H20N6O2 — CID 163631258

IUPAC1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole
SMILESCOCCN1C=C[NH+](COCCCn2ccnn2)[N-]1
InChIInChI=1S/C11H20N6O2/c1-18-10-8-16-6-7-17(14-16)11-19-9-2-4-15-5-3-12-13-15/h3,5-7,17H,2,4,8-11H2,1H3
InChIKeyHWGLTVKUAGYDPI-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.84
Rot. Bonds9

About 1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole

1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole (PubChem CID 163631258) has the molecular formula C11H20N6O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole.

Molecular Properties

Compound Name1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole
PubChem CID163631258
Molecular FormulaC11H20N6O2
Molecular Weight268.32 g/mol
Exact Mass268.16
IUPAC Name1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole
SMILESCOCCN1C=C[NH+](COCCCn2ccnn2)[N-]1
InChIInChI=1S/C11H20N6O2/c1-18-10-8-16-6-7-17(14-16)11-19-9-2-4-15-5-3-12-13-15/h3,5-7,17H,2,4,8-11H2,1H3
InChIKeyHWGLTVKUAGYDPI-UHFFFAOYSA-N
XLogP-0.84
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(triazol-1-yl)ethoxy]ethyl]propan-2-amine
CID 153319100
N-methyl-2-[2-[2-[2-(triazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine
CID 153625811
1-[2-[2-[2-(Triazol-1-yl)ethoxy]ethoxy]ethoxy]pent-3-yn-1-amine
CID 169963987
N-[2-[3-(triazol-1-yl)propoxy]ethyl]pent-3-yn-1-amine
CID 169964108
N-[3-[2-(triazol-1-yl)ethoxy]propyl]pent-3-yn-1-amine
CID 169964110
[(2R)-1-(triazol-1-yl)propan-2-yl] N-methylcarbamate
CID 175358391
N-[2-(3-methoxypropoxy)ethyl]-2-(triazol-1-yl)ethanamine
CID 103179432
N-[2-(3-methoxypropoxy)ethyl]-3-(triazol-1-yl)propan-1-amine
CID 103179434
3-(2-methoxyethoxy)-N-[2-(triazol-1-yl)ethyl]propan-1-amine
CID 103409649
1-methoxy-N-[2-(triazol-1-yl)ethyl]propan-2-amine
CID 104096698
N-(1-methoxypropan-2-yl)-4-(triazol-1-yl)butan-1-amine
CID 104096733
1-ethoxy-N-[2-(triazol-1-yl)ethyl]propan-2-amine
CID 104100349

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole?
The IUPAC name of 1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole (CID 163631258) is 1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole.
What is the SMILES notation for 1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole?
The canonical SMILES for 1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole is COCCN1C=C[NH+](COCCCn2ccnn2)[N-]1.
What is the InChIKey of 1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole?
The InChIKey is HWGLTVKUAGYDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O2/c1-18-10-8-16-6-7-17(14-16)11-19-9-2-4-15-5-3-12-13-15/h3,5-7,17H,2,4,8-11H2,1H3.
What are the key properties of 1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole?
1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole has a molecular weight of 268.32 g/mol, XLogP of -0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(2-methoxyethyl)-3-aza-1-azonia-2-azanidacyclopent-4-en-1-yl]methoxy]propyl]triazole is sourced from PubChem (CID 163631258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).