2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol

C21H31N7O4 — CID 155531672

IUPAC2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol
SMILESOCCOCCn1cc(CN(Cc2ccccc2)Cc2cn(CCOCCO)nn2)nn1
InChIInChI=1S/C21H31N7O4/c29-8-12-31-10-6-27-17-20(22-24-27)15-26(14-19-4-2-1-3-5-19)16-21-18-28(25-23-21)7-11-32-13-9-30/h1-5,17-18,29-30H,6-16H2
InChIKeyAQYCKYGKVITBNQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP0.09
Rot. Bonds16

About 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol

2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol (PubChem CID 155531672) has the molecular formula C21H31N7O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol
PubChem CID155531672
Molecular FormulaC21H31N7O4
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Name2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol
SMILESOCCOCCn1cc(CN(Cc2ccccc2)Cc2cn(CCOCCO)nn2)nn1
InChIInChI=1S/C21H31N7O4/c29-8-12-31-10-6-27-17-20(22-24-27)15-26(14-19-4-2-1-3-5-19)16-21-18-28(25-23-21)7-11-32-13-9-30/h1-5,17-18,29-30H,6-16H2
InChIKeyAQYCKYGKVITBNQ-UHFFFAOYSA-N
XLogP0.09
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol with MolForge

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Related Compounds

1-[4-[[Methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]hexan-2-ol
CID 46863381
1-[4-[[Methyl(2-phenylethyl)amino]methyl]triazol-1-yl]hexan-2-ol
CID 46863382
(2S,3S,4R)-2-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol
CID 145966052
2-[2-[2-[2-[4-[5-(1-Methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol
CID 155521465
4,4'-[Oxybis(methylene)]bis(1-benzyl-1h-1,2,3-triazole)
CID 13901090
1-(2-(2-(2-methoxyethoxy)ethoxy)ethyl)-4-phenyl-1H-1,2,3-triazole
CID 117722885
(3S)-N-[(3-ethyltriazol-4-yl)methyl]-N-(2-phenylethyl)oxolan-3-amine
CID 164634920
1,3-Bis-(4-phenyl-1,2,3-triazol-1-yl)-propan-2-ol
CID 101810374
{1-[(1-Benzyl-1h-1,2,3-triazol-4-yl)methyl]-1h-1,2,3-triazol-4-yl}methanol
CID 129696686
Bis[2-(1-benzyl-1h-1,2,3-triazol-4-yl)ethyl] ether
CID 129756836
1,1'-[Oxybis(ethane-2,1-diyl)]bis(4-phenyl-1h-1,2,3-triazole)
CID 129757306
2-[2-[2-[2-(4-Phenyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine
CID 134957558

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol (CID 155531672) is 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol is OCCOCCn1cc(CN(Cc2ccccc2)Cc2cn(CCOCCO)nn2)nn1.
What is the InChIKey of 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol?
The InChIKey is AQYCKYGKVITBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O4/c29-8-12-31-10-6-27-17-20(22-24-27)15-26(14-19-4-2-1-3-5-19)16-21-18-28(25-23-21)7-11-32-13-9-30/h1-5,17-18,29-30H,6-16H2.
What are the key properties of 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol?
2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol has a molecular weight of 445.52 g/mol, XLogP of 0.09, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[benzyl-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 155531672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).