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

C25H20N4O2 — CID 18727400

IUPAC2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C25H20N4O2/c1-2-7-24-19(5-1)8-9-21(28-24)16-31-23-12-10-22(11-13-23)30-15-18-4-3-6-20(14-18)25-26-17-27-29-25/h1-14,17H,15-16H2,(H,26,27,29)
InChIKeyDCAHVLFCWJEWJG-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.18
Rot. Bonds7

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

2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 18727400) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline
PubChem CID18727400
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C25H20N4O2/c1-2-7-24-19(5-1)8-9-21(28-24)16-31-23-12-10-22(11-13-23)30-15-18-4-3-6-20(14-18)25-26-17-27-29-25/h1-14,17H,15-16H2,(H,26,27,29)
InChIKeyDCAHVLFCWJEWJG-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

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Related Compounds

2-((4-((2-(2H-Tetrazol-5-ylmethyl)phenyl)methoxy)phenoxy)methyl)quinoline
CID 129044
Pyrazole, 16
CID 11567059
2-{4-[3-(1H-Tetrazol-5-yl)-propoxy]-phenoxymethyl}-quinoline
CID 9906952
2-{3-[3-(1H-Tetrazol-5-yl)-phenoxymethyl]-phenoxymethyl}-quinoline
CID 9909426
2-{4-[3-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline
CID 9932067
2-{4-[3-(1H-Tetrazol-5-ylmethoxy)-benzyloxy]-phenoxymethyl}-quinoline
CID 10114090
2-(3-{2-[3-(1H-Tetrazol-5-yl)-phenyl]-vinyl}-phenoxymethyl)-quinoline
CID 10222948
2-{4-[3-(1H-Tetrazol-5-yl)-benzyloxy]-phenoxymethyl}-quinoline
CID 10223216
2-(3-{2-[3-(1H-Tetrazol-5-yl)-phenyl]-ethyl}-phenoxymethyl)-quinoline
CID 10294833
2-{4-[3-(1H-Tetrazol-5-yl)-propoxy]-phenoxymethyl}-quinazoline
CID 14650371
2-{4-[4-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline
CID 15015282
2-{4-[2-(1H-Tetrazol-5-ylmethoxy)-benzyloxy]-phenoxymethyl}-quinoline
CID 15015283

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline (CID 18727400) is 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline is c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2ncn[nH]2)c1.
What is the InChIKey of 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is DCAHVLFCWJEWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-2-7-24-19(5-1)8-9-21(28-24)16-31-23-12-10-22(11-13-23)30-15-18-4-3-6-20(14-18)25-26-17-27-29-25/h1-14,17H,15-16H2,(H,26,27,29).
What are the key properties of 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline?
2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]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-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 18727400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).