2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol

C22H28N4O4 — CID 16736229

IUPAC2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol
SMILESCN(C)c1ccc(-c2cn(-c3ccc(OCCOCCOCCO)cc3)nn2)cc1
InChIInChI=1S/C22H28N4O4/c1-25(2)19-5-3-18(4-6-19)22-17-26(24-23-22)20-7-9-21(10-8-20)30-16-15-29-14-13-28-12-11-27/h3-10,17,27H,11-16H2,1-2H3
InChIKeyRHSZYIDPTHMWBF-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.40
Rot. Bonds12

About 2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol (PubChem CID 16736229) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol
PubChem CID16736229
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol
SMILESCN(C)c1ccc(-c2cn(-c3ccc(OCCOCCOCCO)cc3)nn2)cc1
InChIInChI=1S/C22H28N4O4/c1-25(2)19-5-3-18(4-6-19)22-17-26(24-23-22)20-7-9-21(10-8-20)30-16-15-29-14-13-28-12-11-27/h3-10,17,27H,11-16H2,1-2H3
InChIKeyRHSZYIDPTHMWBF-UHFFFAOYSA-N
XLogP2.40
TPSA81.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol (CID 16736229) is 2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol is CN(C)c1ccc(-c2cn(-c3ccc(OCCOCCOCCO)cc3)nn2)cc1.
What is the InChIKey of 2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol?
The InChIKey is RHSZYIDPTHMWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-25(2)19-5-3-18(4-6-19)22-17-26(24-23-22)20-7-9-21(10-8-20)30-16-15-29-14-13-28-12-11-27/h3-10,17,27H,11-16H2,1-2H3.
What are the key properties of 2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol has a molecular weight of 412.49 g/mol, XLogP of 2.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 16736229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).