N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide

C₁₄H₁₆N₄O₃ — CID 51077255

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 51077255) has the molecular formula C₁₄H₁₆N₄O₃ and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
• PubChem CID: 51077255
• Molecular Formula: C₁₄H₁₆N₄O₃
• Molecular Weight: 288.31 g/mol
• Exact Mass: 288.12
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
• SMILES: CC(C(=O)NCc1ccc2c(c1)OCCO2)n1cncn1
• InChI: InChI=1S/C14H16N4O3/c1-10(18-9-15-8-17-18)14(19)16-7-11-2-3-12-13(6-11)21-5-4-20-12/h2-3,6,8-10H,4-5,7H2,1H3,(H,16,19)
• InChIKey: AXVZMHICBWWHII-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.31
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide (CID 51077255) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)NCc1ccc2c(c1)OCCO2)n1cncn1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?

The InChIKey is AXVZMHICBWWHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10(18-9-15-8-17-18)14(19)16-7-11-2-3-12-13(6-11)21-5-4-20-12/h2-3,6,8-10H,4-5,7H2,1H3,(H,16,19).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 288.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 51077255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51077255 — identifiers, structure, computed properties (public domain)

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