1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C18H27N9O2 — CID 122336760

About 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 122336760) has the molecular formula C18H27N9O2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• PubChem CID: 122336760
• Molecular Formula: C18H27N9O2
• Molecular Weight: 401.48 g/mol
• Exact Mass: 401.23
• IUPAC Name: 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• SMILES: O=C(Cn1cncn1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
• InChI: InChI=1S/C18H27N9O2/c28-12-11-23-3-5-24(6-4-23)16-1-2-17(22-21-16)25-7-9-26(10-8-25)18(29)13-27-15-19-14-20-27/h1-2,14-15,28H,3-13H2
• InChIKey: GSLVYWVSYLRLLJ-UHFFFAOYSA-N
• XLogP: -1.47
• TPSA: 106.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.48
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?

The IUPAC name of 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 122336760) is 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

What is the SMILES notation for 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?

The canonical SMILES for 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1.

What is the InChIKey of 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?

The InChIKey is GSLVYWVSYLRLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N9O2/c28-12-11-23-3-5-24(6-4-23)16-1-2-17(22-21-16)25-7-9-26(10-8-25)18(29)13-27-15-19-14-20-27/h1-2,14-15,28H,3-13H2.

What are the key properties of 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?

1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 401.48 g/mol, XLogP of -1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 122336760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).