3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde

C22H17N5O — CID 123766515

IUPAC3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde
SMILESO=Cc1cccc(-c2ccc3nnn(Cc4ccc5c(c4)C=CCN5)c3n2)c1
InChIInChI=1S/C22H17N5O/c28-14-16-3-1-4-18(12-16)20-8-9-21-22(24-20)27(26-25-21)13-15-6-7-19-17(11-15)5-2-10-23-19/h1-9,11-12,14,23H,10,13H2
InChIKeyPWYGANCUAUMYBS-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.79
Rot. Bonds4

About 3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde

3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde (PubChem CID 123766515) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde.

Molecular Properties

Compound Name3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde
PubChem CID123766515
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde
SMILESO=Cc1cccc(-c2ccc3nnn(Cc4ccc5c(c4)C=CCN5)c3n2)c1
InChIInChI=1S/C22H17N5O/c28-14-16-3-1-4-18(12-16)20-8-9-21-22(24-20)27(26-25-21)13-15-6-7-19-17(11-15)5-2-10-23-19/h1-9,11-12,14,23H,10,13H2
InChIKeyPWYGANCUAUMYBS-UHFFFAOYSA-N
XLogP3.79
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde?
The IUPAC name of 3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde (CID 123766515) is 3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde.
What is the SMILES notation for 3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde?
The canonical SMILES for 3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde is O=Cc1cccc(-c2ccc3nnn(Cc4ccc5c(c4)C=CCN5)c3n2)c1.
What is the InChIKey of 3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde?
The InChIKey is PWYGANCUAUMYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c28-14-16-3-1-4-18(12-16)20-8-9-21-22(24-20)27(26-25-21)13-15-6-7-19-17(11-15)5-2-10-23-19/h1-9,11-12,14,23H,10,13H2.
What are the key properties of 3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde?
3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde has a molecular weight of 367.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2-dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde is sourced from PubChem (CID 123766515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).