2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol

C20H31N5O4 — CID 155521465

IUPAC2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol
SMILESCN1CCCC1c1cncc(-c2cn(CCOCCOCCOCCO)nn2)c1
InChIInChI=1S/C20H31N5O4/c1-24-4-2-3-20(24)18-13-17(14-21-15-18)19-16-25(23-22-19)5-7-27-9-11-29-12-10-28-8-6-26/h13-16,20,26H,2-12H2,1H3
InChIKeyBDPUYVMQDNDQGC-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.15
Rot. Bonds13

About 2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 155521465) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol
PubChem CID155521465
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Name2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol
SMILESCN1CCCC1c1cncc(-c2cn(CCOCCOCCOCCO)nn2)c1
InChIInChI=1S/C20H31N5O4/c1-24-4-2-3-20(24)18-13-17(14-21-15-18)19-16-25(23-22-19)5-7-27-9-11-29-12-10-28-8-6-26/h13-16,20,26H,2-12H2,1H3
InChIKeyBDPUYVMQDNDQGC-UHFFFAOYSA-N
XLogP1.15
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol (CID 155521465) is 2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol is CN1CCCC1c1cncc(-c2cn(CCOCCOCCOCCO)nn2)c1.
What is the InChIKey of 2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol?
The InChIKey is BDPUYVMQDNDQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-24-4-2-3-20(24)18-13-17(14-21-15-18)19-16-25(23-22-19)5-7-27-9-11-29-12-10-28-8-6-26/h13-16,20,26H,2-12H2,1H3.
What are the key properties of 2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 405.50 g/mol, XLogP of 1.15, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 155521465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).