4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole

C29H33N3O5 — CID 90326532

IUPAC4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole
SMILESC#CCOCCOCCOCCOCCn1cc(C(OCC#C)(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C29H33N3O5/c1-3-16-33-19-21-35-23-24-36-22-20-34-18-15-32-25-28(30-31-32)29(37-17-4-2,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h1-2,5-14,25H,15-24H2
InChIKeyUOFSHJWRGGQQCL-UHFFFAOYSA-N
MW503.60 g/mol
LogP2.92
Rot. Bonds18

About 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole

4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole (PubChem CID 90326532) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole.

Molecular Properties

Compound Name4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole
PubChem CID90326532
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole
SMILESC#CCOCCOCCOCCOCCn1cc(C(OCC#C)(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C29H33N3O5/c1-3-16-33-19-21-35-23-24-36-22-20-34-18-15-32-25-28(30-31-32)29(37-17-4-2,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h1-2,5-14,25H,15-24H2
InChIKeyUOFSHJWRGGQQCL-UHFFFAOYSA-N
XLogP2.92
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole?
The IUPAC name of 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole (CID 90326532) is 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole.
What is the SMILES notation for 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole?
The canonical SMILES for 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole is C#CCOCCOCCOCCOCCn1cc(C(OCC#C)(c2ccccc2)c2ccccc2)nn1.
What is the InChIKey of 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole?
The InChIKey is UOFSHJWRGGQQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-3-16-33-19-21-35-23-24-36-22-20-34-18-15-32-25-28(30-31-32)29(37-17-4-2,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h1-2,5-14,25H,15-24H2.
What are the key properties of 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole?
4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole has a molecular weight of 503.60 g/mol, XLogP of 2.92, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diphenyl(prop-2-ynoxy)methyl]-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazole is sourced from PubChem (CID 90326532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).