(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide

C₁₆H₁₇N₅O₃ — CID 135985856

About (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 135985856) has the molecular formula C₁₆H₁₇N₅O₃ and a molecular weight of 327.34 g/mol. Its IUPAC name is (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 135985856
• Molecular Formula: C₁₆H₁₇N₅O₃
• Molecular Weight: 327.34 g/mol
• Exact Mass: 327.13
• IUPAC Name: (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
• SMILES: CC(C)C(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1
• InChI: InChI=1S/C16H17N5O3/c1-10(2)15(16-17-12-5-3-4-6-13(12)24-16)21-9-11(18-20-21)7-8-14(22)19-23/h3-10,15,23H,1-2H3,(H,19,22)/b8-7+
• InChIKey: IOAXCKZMCHPECI-BQYQJAHWSA-N
• XLogP: 2.18
• TPSA: 106.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.34
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide (CID 135985856) is (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?

The canonical SMILES for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide is CC(C)C(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1.

What is the InChIKey of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?

The InChIKey is IOAXCKZMCHPECI-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-10(2)15(16-17-12-5-3-4-6-13(12)24-16)21-9-11(18-20-21)7-8-14(22)19-23/h3-10,15,23H,1-2H3,(H,19,22)/b8-7+.

What are the key properties of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?

(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 327.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 135985856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135985856 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.