4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde

C17H16N4O2 — CID 121460670

IUPAC4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde
SMILESCOc1ccc(Cn2nnc(C)c2-c2ccnc(C=O)c2)cc1
InChIInChI=1S/C17H16N4O2/c1-12-17(14-7-8-18-15(9-14)11-22)21(20-19-12)10-13-3-5-16(23-2)6-4-13/h3-9,11H,10H2,1-2H3
InChIKeyFYCYYZAKJWTKLT-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.52
Rot. Bonds5

About 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde

4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde (PubChem CID 121460670) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde
PubChem CID121460670
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde
SMILESCOc1ccc(Cn2nnc(C)c2-c2ccnc(C=O)c2)cc1
InChIInChI=1S/C17H16N4O2/c1-12-17(14-7-8-18-15(9-14)11-22)21(20-19-12)10-13-3-5-16(23-2)6-4-13/h3-9,11H,10H2,1-2H3
InChIKeyFYCYYZAKJWTKLT-UHFFFAOYSA-N
XLogP2.52
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde?
The IUPAC name of 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde (CID 121460670) is 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde.
What is the SMILES notation for 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde?
The canonical SMILES for 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde is COc1ccc(Cn2nnc(C)c2-c2ccnc(C=O)c2)cc1.
What is the InChIKey of 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde?
The InChIKey is FYCYYZAKJWTKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-17(14-7-8-18-15(9-14)11-22)21(20-19-12)10-13-3-5-16(23-2)6-4-13/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde?
4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde has a molecular weight of 308.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 121460670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).