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

C14H25N5O — CID 60842948

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

4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide (PubChem CID 60842948) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide.

Molecular Properties

• Compound Name: 4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
• PubChem CID: 60842948
• Molecular Formula: C14H25N5O
• Molecular Weight: 279.39 g/mol
• Exact Mass: 279.21
• IUPAC Name: 4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
• SMILES: CNCCCC(=O)NC(C)c1nnc2n1CCCCC2
• InChI: InChI=1S/C14H25N5O/c1-11(16-13(20)8-6-9-15-2)14-18-17-12-7-4-3-5-10-19(12)14/h11,15H,3-10H2,1-2H3,(H,16,20)
• InChIKey: RMWROEKLEVQCKU-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.39
LogP ≤ 5	1.18
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 4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide?

The IUPAC name of 4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide (CID 60842948) is 4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide.

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

The canonical SMILES for 4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide is CNCCCC(=O)NC(C)c1nnc2n1CCCCC2.

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

The InChIKey is RMWROEKLEVQCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-11(16-13(20)8-6-9-15-2)14-18-17-12-7-4-3-5-10-19(12)14/h11,15H,3-10H2,1-2H3,(H,16,20).

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

4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide has a molecular weight of 279.39 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide is sourced from PubChem (CID 60842948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).