2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

C13H18N6O3 — CID 72838546

About 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (PubChem CID 72838546) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
• PubChem CID: 72838546
• Molecular Formula: C13H18N6O3
• Molecular Weight: 306.33 g/mol
• Exact Mass: 306.14
• IUPAC Name: 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
• SMILES: O=C(CN1C(=O)CNC1=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C13H18N6O3/c20-11(8-19-12(21)7-15-13(19)22)14-6-10-17-16-9-4-2-1-3-5-18(9)10/h1-8H2,(H,14,20)(H,15,22)
• InChIKey: JZRRELYITBWGLV-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.33
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?

The IUPAC name of 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (CID 72838546) is 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?

The canonical SMILES for 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is O=C(CN1C(=O)CNC1=O)NCc1nnc2n1CCCCC2.

What is the InChIKey of 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?

The InChIKey is JZRRELYITBWGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c20-11(8-19-12(21)7-15-13(19)22)14-6-10-17-16-9-4-2-1-3-5-18(9)10/h1-8H2,(H,14,20)(H,15,22).

What are the key properties of 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?

2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide has a molecular weight of 306.33 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is sourced from PubChem (CID 72838546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).