2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid

C16H14N4O2 — CID 122191459

IUPAC2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1
InChIInChI=1S/C16H14N4O2/c21-16(22)13-6-8-17-14(10-13)15-11-20(19-18-15)9-7-12-4-2-1-3-5-12/h1-6,8,10-11H,7,9H2,(H,21,22)
InChIKeyWJDRQPCTXDWIML-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.28
Rot. Bonds5

About 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid

2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191459) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID122191459
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1
InChIInChI=1S/C16H14N4O2/c21-16(22)13-6-8-17-14(10-13)15-11-20(19-18-15)9-7-12-4-2-1-3-5-12/h1-6,8,10-11H,7,9H2,(H,21,22)
InChIKeyWJDRQPCTXDWIML-UHFFFAOYSA-N
XLogP2.28
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid 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 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid (CID 122191459) is 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1.
What is the InChIKey of 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is WJDRQPCTXDWIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-16(22)13-6-8-17-14(10-13)15-11-20(19-18-15)9-7-12-4-2-1-3-5-12/h1-6,8,10-11H,7,9H2,(H,21,22).
What are the key properties of 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).