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

C53H48N8O4 — CID 159995450

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

methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 159995450) has the molecular formula C53H48N8O4 and a molecular weight of 861.02 g/mol. Its IUPAC name is methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

• Compound Name: methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
• PubChem CID: 159995450
• Molecular Formula: C53H48N8O4
• Molecular Weight: 861.02 g/mol
• Exact Mass: 860.38
• IUPAC Name: methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
• SMILES: C.c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(CC2=NN=NC2)c1.c1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1
• InChI: InChI=1S/2C26H22N4O2.CH4/c1-2-10-25-21(7-1)11-12-22(29-25)17-32-24-9-4-8-23(15-24)31-16-20-6-3-5-19(13-20)14-26-27-18-28-30-26;1-2-7-26-21(6-1)8-9-22(28-26)18-32-25-12-10-24(11-13-25)31-17-20-5-3-4-19(14-20)15-23-16-27-30-29-23;/h1-13,15,18H,14,16-17H2,(H,27,28,30);1-14H,15-18H2;1H4
• InChIKey: OHMHTIIBLKRWSL-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 141.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.02
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?

The IUPAC name of methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (CID 159995450) is methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.

What is the SMILES notation for methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?

The canonical SMILES for methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is C.c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(CC2=NN=NC2)c1.c1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1.

What is the InChIKey of methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?

The InChIKey is OHMHTIIBLKRWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22N4O2.CH4/c1-2-10-25-21(7-1)11-12-22(29-25)17-32-24-9-4-8-23(15-24)31-16-20-6-3-5-19(13-20)14-26-27-18-28-30-26;1-2-7-26-21(6-1)8-9-22(28-26)18-32-25-12-10-24(11-13-25)31-17-20-5-3-4-19(14-20)15-23-16-27-30-29-23;/h1-13,15,18H,14,16-17H2,(H,27,28,30);1-14H,15-18H2;1H4.

What are the key properties of methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?

methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 861.02 g/mol, XLogP of 11.49, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(4H-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 159995450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).