2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline

C21H20N4O2 — CID 20597845

IUPAC2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline
SMILESc1cc(OCCCc2ncn[nH]2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C21H20N4O2/c1-2-8-20-16(5-1)10-11-17(24-20)14-27-19-7-3-6-18(13-19)26-12-4-9-21-22-15-23-25-21/h1-3,5-8,10-11,13,15H,4,9,12,14H2,(H,22,23,25)
InChIKeyARCXYBSZYWBPDT-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.94
Rot. Bonds8

About 2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline

2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline (PubChem CID 20597845) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline
PubChem CID20597845
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline
SMILESc1cc(OCCCc2ncn[nH]2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C21H20N4O2/c1-2-8-20-16(5-1)10-11-17(24-20)14-27-19-7-3-6-18(13-19)26-12-4-9-21-22-15-23-25-21/h1-3,5-8,10-11,13,15H,4,9,12,14H2,(H,22,23,25)
InChIKeyARCXYBSZYWBPDT-UHFFFAOYSA-N
XLogP3.94
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline (CID 20597845) is 2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline is c1cc(OCCCc2ncn[nH]2)cc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The InChIKey is ARCXYBSZYWBPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-2-8-20-16(5-1)10-11-17(24-20)14-27-19-7-3-6-18(13-19)26-12-4-9-21-22-15-23-25-21/h1-3,5-8,10-11,13,15H,4,9,12,14H2,(H,22,23,25).
What are the key properties of 2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline?
2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline has a molecular weight of 360.42 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 20597845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).