2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide

C15H27N5O — CID 119872065

About 2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide

2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide (PubChem CID 119872065) has the molecular formula C15H27N5O and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide
• PubChem CID: 119872065
• Molecular Formula: C15H27N5O
• Molecular Weight: 293.42 g/mol
• Exact Mass: 293.22
• IUPAC Name: 2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide
• SMILES: CNCC(C)C(=O)NCCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H27N5O/c1-12(11-16-2)15(21)17-9-6-8-14-19-18-13-7-4-3-5-10-20(13)14/h12,16H,3-11H2,1-2H3,(H,17,21)
• InChIKey: TYOWCLJQPZJHIS-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.42
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide (CID 119872065) is 2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide.

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

The canonical SMILES for 2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide is CNCC(C)C(=O)NCCCc1nnc2n1CCCCC2.

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

The InChIKey is TYOWCLJQPZJHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-12(11-16-2)15(21)17-9-6-8-14-19-18-13-7-4-3-5-10-20(13)14/h12,16H,3-11H2,1-2H3,(H,17,21).

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

2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide has a molecular weight of 293.42 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide is sourced from PubChem (CID 119872065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).