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

C27H24N4O — CID 18727384

IUPAC2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline
SMILESc1cc(CCc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1
InChIInChI=1S/C27H24N4O/c1-2-10-26-23(8-1)13-14-24(30-26)18-32-25-9-4-6-21(16-25)12-11-20-5-3-7-22(15-20)17-27-28-19-29-31-27/h1-10,13-16,19H,11-12,17-18H2,(H,28,29,31)
InChIKeyGGGVZBZDUYCLEM-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.31
Rot. Bonds8

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

2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline (PubChem CID 18727384) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline
PubChem CID18727384
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline
SMILESc1cc(CCc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1
InChIInChI=1S/C27H24N4O/c1-2-10-26-23(8-1)13-14-24(30-26)18-32-25-9-4-6-21(16-25)12-11-20-5-3-7-22(15-20)17-27-28-19-29-31-27/h1-10,13-16,19H,11-12,17-18H2,(H,28,29,31)
InChIKeyGGGVZBZDUYCLEM-UHFFFAOYSA-N
XLogP5.31
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Cc-401
CID 10430360
Pyrazole, 16
CID 11567059
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-[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-{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-[4-(1H-Tetrazol-5-yl)-butyl]-phenoxymethyl}-quinoline
CID 14650346
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline (CID 18727384) is 2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline is c1cc(CCc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1.
What is the InChIKey of 2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline?
The InChIKey is GGGVZBZDUYCLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O/c1-2-10-26-23(8-1)13-14-24(30-26)18-32-25-9-4-6-21(16-25)12-11-20-5-3-7-22(15-20)17-27-28-19-29-31-27/h1-10,13-16,19H,11-12,17-18H2,(H,28,29,31).
What are the key properties of 2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline?
2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline has a molecular weight of 420.52 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 18727384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).