1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde

C14H12N4O — CID 79240975

IUPAC1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde
SMILESCc1cc(Cn2cc(C=O)nn2)c2ccccc2n1
InChIInChI=1S/C14H12N4O/c1-10-6-11(7-18-8-12(9-19)16-17-18)13-4-2-3-5-14(13)15-10/h2-6,8-9H,7H2,1H3
InChIKeyBWFFLNHIFVBLTQ-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.00
Rot. Bonds3

About 1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde

1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde (PubChem CID 79240975) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde
PubChem CID79240975
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde
SMILESCc1cc(Cn2cc(C=O)nn2)c2ccccc2n1
InChIInChI=1S/C14H12N4O/c1-10-6-11(7-18-8-12(9-19)16-17-18)13-4-2-3-5-14(13)15-10/h2-6,8-9H,7H2,1H3
InChIKeyBWFFLNHIFVBLTQ-UHFFFAOYSA-N
XLogP2.00
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde (CID 79240975) is 1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde is Cc1cc(Cn2cc(C=O)nn2)c2ccccc2n1.
What is the InChIKey of 1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde?
The InChIKey is BWFFLNHIFVBLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-10-6-11(7-18-8-12(9-19)16-17-18)13-4-2-3-5-14(13)15-10/h2-6,8-9H,7H2,1H3.
What are the key properties of 1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde?
1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde has a molecular weight of 252.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 79240975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).