2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide

C₁₄H₁₅N₅O — CID 116675099

About 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide

2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide (PubChem CID 116675099) has the molecular formula C₁₄H₁₅N₅O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide
• PubChem CID: 116675099
• Molecular Formula: C₁₄H₁₅N₅O
• Molecular Weight: 269.31 g/mol
• Exact Mass: 269.13
• IUPAC Name: 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide
• SMILES: CC(C(=O)Nc1ccc(-n2nccn2)cc1)=C1CNC1
• InChI: InChI=1S/C14H15N5O/c1-10(11-8-15-9-11)14(20)18-12-2-4-13(5-3-12)19-16-6-7-17-19/h2-7,15H,8-9H2,1H3,(H,18,20)
• InChIKey: HLRHOQPJHVDHQI-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.31
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide?

The IUPAC name of 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide (CID 116675099) is 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide.

What is the SMILES notation for 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide?

The canonical SMILES for 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide is CC(C(=O)Nc1ccc(-n2nccn2)cc1)=C1CNC1.

What is the InChIKey of 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide?

The InChIKey is HLRHOQPJHVDHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-10(11-8-15-9-11)14(20)18-12-2-4-13(5-3-12)19-16-6-7-17-19/h2-7,15H,8-9H2,1H3,(H,18,20).

What are the key properties of 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide?

2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide has a molecular weight of 269.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 116675099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116675099 — identifiers, structure, computed properties (public domain)

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