2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline

C26H22N4O2 — CID 21014285

IUPAC2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline
SMILESc1ccc2nc(COc3ccc(COc4ccc(Cc5ncn[nH]5)cc4)cc3)ccc2c1
InChIInChI=1S/C26H22N4O2/c1-2-4-25-21(3-1)9-10-22(29-25)17-32-24-13-7-20(8-14-24)16-31-23-11-5-19(6-12-23)15-26-27-18-28-30-26/h1-14,18H,15-17H2,(H,27,28,30)
InChIKeyYJMNRNYYGOZNEP-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.10
Rot. Bonds8

About 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline

2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline (PubChem CID 21014285) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline
PubChem CID21014285
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline
SMILESc1ccc2nc(COc3ccc(COc4ccc(Cc5ncn[nH]5)cc4)cc3)ccc2c1
InChIInChI=1S/C26H22N4O2/c1-2-4-25-21(3-1)9-10-22(29-25)17-32-24-13-7-20(8-14-24)16-31-23-11-5-19(6-12-23)15-26-27-18-28-30-26/h1-14,18H,15-17H2,(H,27,28,30)
InChIKeyYJMNRNYYGOZNEP-UHFFFAOYSA-N
XLogP5.10
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline 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 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline (CID 21014285) is 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline is c1ccc2nc(COc3ccc(COc4ccc(Cc5ncn[nH]5)cc4)cc3)ccc2c1.
What is the InChIKey of 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline?
The InChIKey is YJMNRNYYGOZNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-2-4-25-21(3-1)9-10-22(29-25)17-32-24-13-7-20(8-14-24)16-31-23-11-5-19(6-12-23)15-26-27-18-28-30-26/h1-14,18H,15-17H2,(H,27,28,30).
What are the key properties of 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline?
2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline has a molecular weight of 422.49 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 21014285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).