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

C26H20N4O — CID 18727393

IUPAC2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=C/c1ccc(-c2ncn[nH]2)cc1)\c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H20N4O/c1-2-4-25-21(3-1)13-14-23(29-25)17-31-24-15-9-20(10-16-24)6-5-19-7-11-22(12-8-19)26-27-18-28-30-26/h1-16,18H,17H2,(H,27,28,30)/b6-5+
InChIKeyCVRHVVPMTNSUQA-AATRIKPKSA-N
MW404.47 g/mol
LogP5.77
Rot. Bonds6

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

2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline (PubChem CID 18727393) has the molecular formula C26H20N4O and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
PubChem CID18727393
Molecular FormulaC26H20N4O
Molecular Weight404.47 g/mol
Exact Mass404.16
IUPAC Name2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=C/c1ccc(-c2ncn[nH]2)cc1)\c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H20N4O/c1-2-4-25-21(3-1)13-14-23(29-25)17-31-24-15-9-20(10-16-24)6-5-19-7-11-22(12-8-19)26-27-18-28-30-26/h1-16,18H,17H2,(H,27,28,30)/b6-5+
InChIKeyCVRHVVPMTNSUQA-AATRIKPKSA-N
XLogP5.77
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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-(1H-Tetrazol-5-ylmethyl)-phenoxymethyl]-quinoline
CID 9948863
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-[4-(1H-Tetrazol-5-yl)-phenoxymethyl]-phenoxymethyl}-quinoline
CID 10223215
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
2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14742711
2-(4-{2-[2-(1H-Tetrazol-5-yl)-ethyl]-pentyl}-phenoxymethyl)-quinoline
CID 14742716

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline (CID 18727393) is 2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline is C(=C/c1ccc(-c2ncn[nH]2)cc1)\c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The InChIKey is CVRHVVPMTNSUQA-AATRIKPKSA-N. The full InChI is InChI=1S/C26H20N4O/c1-2-4-25-21(3-1)13-14-23(29-25)17-31-24-15-9-20(10-16-24)6-5-19-7-11-22(12-8-19)26-27-18-28-30-26/h1-16,18H,17H2,(H,27,28,30)/b6-5+.
What are the key properties of 2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline has a molecular weight of 404.47 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 18727393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).