2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H18N6O4 — CID 71805251

About 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 71805251) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 71805251
• Molecular Formula: C18H18N6O4
• Molecular Weight: 382.38 g/mol
• Exact Mass: 382.14
• IUPAC Name: 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC1Oc2ccccc2OC1C(=O)NCCn1nc(-n2cncn2)ccc1=O
• InChI: InChI=1S/C18H18N6O4/c1-12-17(28-14-5-3-2-4-13(14)27-12)18(26)20-8-9-23-16(25)7-6-15(22-23)24-11-19-10-21-24/h2-7,10-12,17H,8-9H2,1H3,(H,20,26)
• InChIKey: MCKHFMUBLFGEJG-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 113.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.38
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 71805251) is 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)NCCn1nc(-n2cncn2)ccc1=O.

What is the InChIKey of 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is MCKHFMUBLFGEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-12-17(28-14-5-3-2-4-13(14)27-12)18(26)20-8-9-23-16(25)7-6-15(22-23)24-11-19-10-21-24/h2-7,10-12,17H,8-9H2,1H3,(H,20,26).

What are the key properties of 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 382.38 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 71805251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).