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

C25H20N4O2 — CID 18727401

IUPAC2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
SMILESc1ccc2nc(COc3ccc(COc4ccc(-c5ncn[nH]5)cc4)cc3)ccc2c1
InChIInChI=1S/C25H20N4O2/c1-2-4-24-19(3-1)7-10-21(28-24)16-31-22-11-5-18(6-12-22)15-30-23-13-8-20(9-14-23)25-26-17-27-29-25/h1-14,17H,15-16H2,(H,26,27,29)
InChIKeyOBVSMEAJVZDSQZ-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.18
Rot. Bonds7

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

2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline (PubChem CID 18727401) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
PubChem CID18727401
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
SMILESc1ccc2nc(COc3ccc(COc4ccc(-c5ncn[nH]5)cc4)cc3)ccc2c1
InChIInChI=1S/C25H20N4O2/c1-2-4-24-19(3-1)7-10-21(28-24)16-31-22-11-5-18(6-12-22)15-30-23-13-8-20(9-14-23)25-26-17-27-29-25/h1-14,17H,15-16H2,(H,26,27,29)
InChIKeyOBVSMEAJVZDSQZ-UHFFFAOYSA-N
XLogP5.18
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline with MolForge

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Related Compounds

Amg-208
CID 24864821
Pyrazole, 16
CID 11567059
Triazolopyridazine, 10a
CID 24864822
4-((6-(3-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)-7-methoxyquinoline
CID 24864823
Triazolopyridazine, 10c
CID 24864824
2-{3-[4-(1H-Tetrazol-5-yl)-butoxy]-phenoxymethyl}-quinoline
CID 9820984
2-{3-[2-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline
CID 9888539
2-[4-(1H-Tetrazol-5-ylmethyl)-phenoxymethyl]-quinoline
CID 9948863
2-{3-[4-(1H-Tetrazol-5-ylmethoxy)-benzyloxy]-phenoxymethyl}-quinoline
CID 10114089
2-{3-[3-(1H-Tetrazol-5-yl)-benzyloxy]-phenoxymethyl}-quinoline
CID 10158417
2-{3-[4-(1H-Tetrazol-5-yl)-benzyloxy]-phenoxymethyl}-quinoline
CID 10158419
2-{4-[4-(1H-Tetrazol-5-yl)-phenoxymethyl]-phenoxymethyl}-quinoline
CID 10223215

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline (CID 18727401) is 2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline is c1ccc2nc(COc3ccc(COc4ccc(-c5ncn[nH]5)cc4)cc3)ccc2c1.
What is the InChIKey of 2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
The InChIKey is OBVSMEAJVZDSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-2-4-24-19(3-1)7-10-21(28-24)16-31-22-11-5-18(6-12-22)15-30-23-13-8-20(9-14-23)25-26-17-27-29-25/h1-14,17H,15-16H2,(H,26,27,29).
What are the key properties of 2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline has a molecular weight of 408.46 g/mol, XLogP of 5.18, 7 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-yl)phenoxy]methyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 18727401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).