2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline

C27H22N4O — CID 18727379

IUPAC2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
SMILESC(=C/c1ccc2ccccc2n1)\c1ccc(OCc2ccccc2Cc2ncn[nH]2)cc1
InChIInChI=1S/C27H22N4O/c1-2-7-23(22(6-1)17-27-28-19-29-31-27)18-32-25-15-10-20(11-16-25)9-13-24-14-12-21-5-3-4-8-26(21)30-24/h1-16,19H,17-18H2,(H,28,29,31)/b13-9+
InChIKeyDRUJYLAQWQJWJF-UKTHLTGXSA-N
MW418.50 g/mol
LogP5.69
Rot. Bonds7

About 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline

2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline (PubChem CID 18727379) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
PubChem CID18727379
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
SMILESC(=C/c1ccc2ccccc2n1)\c1ccc(OCc2ccccc2Cc2ncn[nH]2)cc1
InChIInChI=1S/C27H22N4O/c1-2-7-23(22(6-1)17-27-28-19-29-31-27)18-32-25-15-10-20(11-16-25)9-13-24-14-12-21-5-3-4-8-26(21)30-24/h1-16,19H,17-18H2,(H,28,29,31)/b13-9+
InChIKeyDRUJYLAQWQJWJF-UKTHLTGXSA-N
XLogP5.69
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline with MolForge

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Related Compounds

Pyrazole, 16
CID 11567059
2-(2-{4-[2-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenyl}-vinyl)-quinoline
CID 10223827
N-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 44222977
N-(3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57390292
N-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57400855
3-(2-phenylethoxy)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 137631658
3-phenylmethoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 137655381
4-[2''-(1H-Tetrazol-5-yl)-biphenyl-4-ylmethoxy]-quinoline
CID 9979266
5-(4-Methoxyphenyl)-2-quinazolin-4-yl-1,2,4-triazol-3-amine
CID 127042475
2-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl][1,2,4]triazolo[1,5-c]quinazoline
CID 6419285
1-[5-(2-fluoro-5-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]isoquinoline
CID 15957191
N-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
CID 53476185

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
The IUPAC name of 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline (CID 18727379) is 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline.
What is the SMILES notation for 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
The canonical SMILES for 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline is C(=C/c1ccc2ccccc2n1)\c1ccc(OCc2ccccc2Cc2ncn[nH]2)cc1.
What is the InChIKey of 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
The InChIKey is DRUJYLAQWQJWJF-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H22N4O/c1-2-7-23(22(6-1)17-27-28-19-29-31-27)18-32-25-15-10-20(11-16-25)9-13-24-14-12-21-5-3-4-8-26(21)30-24/h1-16,19H,17-18H2,(H,28,29,31)/b13-9+.
What are the key properties of 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline has a molecular weight of 418.50 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline is sourced from PubChem (CID 18727379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).