5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde

C21H15N5OS — CID 146664123

IUPAC5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde
SMILESCc1cnc2ccc(Cn3nnc4ccc(-c5ccc(C=O)s5)nc43)cc2c1
InChIInChI=1S/C21H15N5OS/c1-13-8-15-9-14(2-4-17(15)22-10-13)11-26-21-19(24-25-26)6-5-18(23-21)20-7-3-16(12-27)28-20/h2-10,12H,11H2,1H3
InChIKeyZVBYOYIXIHVGMO-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.27
Rot. Bonds4

About 5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde

5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde (PubChem CID 146664123) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is 5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde
PubChem CID146664123
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde
SMILESCc1cnc2ccc(Cn3nnc4ccc(-c5ccc(C=O)s5)nc43)cc2c1
InChIInChI=1S/C21H15N5OS/c1-13-8-15-9-14(2-4-17(15)22-10-13)11-26-21-19(24-25-26)6-5-18(23-21)20-7-3-16(12-27)28-20/h2-10,12H,11H2,1H3
InChIKeyZVBYOYIXIHVGMO-UHFFFAOYSA-N
XLogP4.27
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde (CID 146664123) is 5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde is Cc1cnc2ccc(Cn3nnc4ccc(-c5ccc(C=O)s5)nc43)cc2c1.
What is the InChIKey of 5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde?
The InChIKey is ZVBYOYIXIHVGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c1-13-8-15-9-14(2-4-17(15)22-10-13)11-26-21-19(24-25-26)6-5-18(23-21)20-7-3-16(12-27)28-20/h2-10,12H,11H2,1H3.
What are the key properties of 5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde?
5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde has a molecular weight of 385.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-methylquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 146664123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).