N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C14H16N4O3 — CID 64512005

About N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 64512005) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 64512005
• Molecular Formula: C14H16N4O3
• Molecular Weight: 288.31 g/mol
• Exact Mass: 288.12
• IUPAC Name: N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1nc(CN(C)C(=O)C2COc3ccccc3O2)n[nH]1
• InChI: InChI=1S/C14H16N4O3/c1-9-15-13(17-16-9)7-18(2)14(19)12-8-20-10-5-3-4-6-11(10)21-12/h3-6,12H,7-8H2,1-2H3,(H,15,16,17)
• InChIKey: BFFRAWGTAQPPGY-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.31
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 64512005) is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nc(CN(C)C(=O)C2COc3ccccc3O2)n[nH]1.

What is the InChIKey of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is BFFRAWGTAQPPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-15-13(17-16-9)7-18(2)14(19)12-8-20-10-5-3-4-6-11(10)21-12/h3-6,12H,7-8H2,1-2H3,(H,15,16,17).

What are the key properties of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 64512005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).