N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide

C13H23N5OS — CID 77062413

About N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide

N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide (PubChem CID 77062413) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide.

Molecular Properties

• Compound Name: N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide
• PubChem CID: 77062413
• Molecular Formula: C13H23N5OS
• Molecular Weight: 297.43 g/mol
• Exact Mass: 297.16
• IUPAC Name: N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide
• SMILES: CC(C)(CCSc1nnc2n1CCCCC2)C(N)=NO
• InChI: InChI=1S/C13H23N5OS/c1-13(2,11(14)17-19)7-9-20-12-16-15-10-6-4-3-5-8-18(10)12/h19H,3-9H2,1-2H3,(H2,14,17)
• InChIKey: KWILTBQEHYAQJE-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 89.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.43
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide?

The IUPAC name of N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide (CID 77062413) is N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide.

What is the SMILES notation for N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide?

The canonical SMILES for N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide is CC(C)(CCSc1nnc2n1CCCCC2)C(N)=NO.

What is the InChIKey of N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide?

The InChIKey is KWILTBQEHYAQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-13(2,11(14)17-19)7-9-20-12-16-15-10-6-4-3-5-8-18(10)12/h19H,3-9H2,1-2H3,(H2,14,17).

What are the key properties of N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide?

N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide has a molecular weight of 297.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide is sourced from PubChem (CID 77062413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).