N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C19H15N5O3S — CID 91818152

About N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 91818152) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 91818152
• Molecular Formula: C19H15N5O3S
• Molecular Weight: 393.43 g/mol
• Exact Mass: 393.09
• IUPAC Name: N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: O=C(NCc1nnc2ccc(-c3cccs3)nn12)c1cccc2c1OCCO2
• InChI: InChI=1S/C19H15N5O3S/c25-19(12-3-1-4-14-18(12)27-9-8-26-14)20-11-17-22-21-16-7-6-13(23-24(16)17)15-5-2-10-28-15/h1-7,10H,8-9,11H2,(H,20,25)
• InChIKey: BEVMBZUDNNVMKO-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.43
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The IUPAC name of N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 91818152) is N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

What is the SMILES notation for N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The canonical SMILES for N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCc1nnc2ccc(-c3cccs3)nn12)c1cccc2c1OCCO2.

What is the InChIKey of N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The InChIKey is BEVMBZUDNNVMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c25-19(12-3-1-4-14-18(12)27-9-8-26-14)20-11-17-22-21-16-7-6-13(23-24(16)17)15-5-2-10-28-15/h1-7,10H,8-9,11H2,(H,20,25).

What are the key properties of N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 91818152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).