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

C25H20N4O — CID 18727399

IUPAC2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline
SMILESc1cc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C25H20N4O/c1-2-7-24-20(5-1)10-11-22(28-24)16-30-23-12-8-18(9-13-23)14-19-4-3-6-21(15-19)25-26-17-27-29-25/h1-13,15,17H,14,16H2,(H,26,27,29)
InChIKeyCPRICTLMBIZUBX-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.19
Rot. Bonds6

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

2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline (PubChem CID 18727399) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline
PubChem CID18727399
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline
SMILESc1cc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C25H20N4O/c1-2-7-24-20(5-1)10-11-22(28-24)16-30-23-12-8-18(9-13-23)14-19-4-3-6-21(15-19)25-26-17-27-29-25/h1-13,15,17H,14,16H2,(H,26,27,29)
InChIKeyCPRICTLMBIZUBX-UHFFFAOYSA-N
XLogP5.19
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Cc-401
CID 10430360
Pyrazole, 16
CID 11567059
2-[[4-[2-methyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 9842487
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-(1H-Tetrazol-5-ylmethyl)-phenoxymethyl]-quinoline
CID 9948863
2-(3-{2-[3-(1H-Tetrazol-5-yl)-phenyl]-vinyl}-phenoxymethyl)-quinoline
CID 10222948
2-{4-[4-(1H-Tetrazol-5-yl)-phenoxymethyl]-phenoxymethyl}-quinoline
CID 10223215
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-{4-[3-(1H-Tetrazol-5-yl)-propoxy]-phenoxymethyl}-quinazoline
CID 14650371

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline (CID 18727399) is 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline is c1cc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2ncn[nH]2)c1.
What is the InChIKey of 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline?
The InChIKey is CPRICTLMBIZUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c1-2-7-24-20(5-1)10-11-22(28-24)16-30-23-12-8-18(9-13-23)14-19-4-3-6-21(15-19)25-26-17-27-29-25/h1-13,15,17H,14,16H2,(H,26,27,29).
What are the key properties of 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline?
2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline has a molecular weight of 392.46 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 18727399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).