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

C27H24N4O2 — CID 21014265

IUPAC2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline
SMILESCOc1cc(-c2ncn[nH]2)ccc1CCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H24N4O2/c1-32-26-16-22(27-28-18-29-31-27)12-11-21(26)10-9-19-5-4-7-24(15-19)33-17-23-14-13-20-6-2-3-8-25(20)30-23/h2-8,11-16,18H,9-10,17H2,1H3,(H,28,29,31)
InChIKeyVACRUFAQPLYKJK-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.39
Rot. Bonds8

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

2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline (PubChem CID 21014265) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline
PubChem CID21014265
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline
SMILESCOc1cc(-c2ncn[nH]2)ccc1CCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H24N4O2/c1-32-26-16-22(27-28-18-29-31-27)12-11-21(26)10-9-19-5-4-7-24(15-19)33-17-23-14-13-20-6-2-3-8-25(20)30-23/h2-8,11-16,18H,9-10,17H2,1H3,(H,28,29,31)
InChIKeyVACRUFAQPLYKJK-UHFFFAOYSA-N
XLogP5.39
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Pyrazole, 16
CID 11567059
2-{3-[3-(1H-Tetrazol-5-yl)-phenoxymethyl]-phenoxymethyl}-quinoline
CID 9909426
2-[3-(1H-Tetrazol-5-yl)-phenoxymethyl]-quinoline
CID 9948371
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-(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-{3-Methyl-4-[3-(1H-tetrazol-5-yl)-propoxy]-phenoxymethyl}-quinoline
CID 14650383
2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14742711
2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline
CID 14742712
2-[[3-[2-methyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14742713
2-[[3-[3-methyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14742714

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline (CID 21014265) is 2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline is COc1cc(-c2ncn[nH]2)ccc1CCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline?
The InChIKey is VACRUFAQPLYKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-32-26-16-22(27-28-18-29-31-27)12-11-21(26)10-9-19-5-4-7-24(15-19)33-17-23-14-13-20-6-2-3-8-25(20)30-23/h2-8,11-16,18H,9-10,17H2,1H3,(H,28,29,31).
What are the key properties of 2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline?
2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline has a molecular weight of 436.52 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 21014265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).