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

C26H22N4O2 — CID 18727398

IUPAC2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(Cc2ncn[nH]2)c1
InChIInChI=1S/C26H22N4O2/c1-2-7-25-21(6-1)8-9-22(29-25)17-32-24-12-10-23(11-13-24)31-16-20-5-3-4-19(14-20)15-26-27-18-28-30-26/h1-14,18H,15-17H2,(H,27,28,30)
InChIKeyBGDQJNOVDFTLAX-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.10
Rot. Bonds8

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

2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 18727398) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
PubChem CID18727398
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(Cc2ncn[nH]2)c1
InChIInChI=1S/C26H22N4O2/c1-2-7-25-21(6-1)8-9-22(29-25)17-32-24-12-10-23(11-13-24)31-16-20-5-3-4-19(14-20)15-26-27-18-28-30-26/h1-14,18H,15-17H2,(H,27,28,30)
InChIKeyBGDQJNOVDFTLAX-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

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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-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (CID 18727398) is 2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(Cc2ncn[nH]2)c1.
What is the InChIKey of 2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is BGDQJNOVDFTLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-2-7-25-21(6-1)8-9-22(29-25)17-32-24-12-10-23(11-13-24)31-16-20-5-3-4-19(14-20)15-26-27-18-28-30-26/h1-14,18H,15-17H2,(H,27,28,30).
What are the key properties of 2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]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-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 18727398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).