2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C24H18N4O3 — CID 46794924

IUPAC2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESN#Cc1ccc(OCCOC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H18N4O3/c25-17-18-11-13-21(14-12-18)30-15-16-31-24(29)22-26-23(19-7-3-1-4-8-19)28(27-22)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyIXBCBHBUGYONRI-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.04
Rot. Bonds7

About 2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate

2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 46794924) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID46794924
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESN#Cc1ccc(OCCOC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H18N4O3/c25-17-18-11-13-21(14-12-18)30-15-16-31-24(29)22-26-23(19-7-3-1-4-8-19)28(27-22)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyIXBCBHBUGYONRI-UHFFFAOYSA-N
XLogP4.04
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 46794924) is 2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is N#Cc1ccc(OCCOC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is IXBCBHBUGYONRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c25-17-18-11-13-21(14-12-18)30-15-16-31-24(29)22-26-23(19-7-3-1-4-8-19)28(27-22)20-9-5-2-6-10-20/h1-14H,15-16H2.
What are the key properties of 2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46794924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).