N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide

C20H18ClIN4O — CID 36938964

About N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide (PubChem CID 36938964) has the molecular formula C20H18ClIN4O and a molecular weight of 492.75 g/mol. Its IUPAC name is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide
• PubChem CID: 36938964
• Molecular Formula: C20H18ClIN4O
• Molecular Weight: 492.75 g/mol
• Exact Mass: 492.02
• IUPAC Name: N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide
• SMILES: O=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)c1ccccc1I
• InChI: InChI=1S/C20H18ClIN4O/c21-16-10-9-13(23-20(27)14-6-3-4-7-17(14)22)12-15(16)19-25-24-18-8-2-1-5-11-26(18)19/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,23,27)
• InChIKey: ZHYNAAYWMOWQMA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.75
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide (CID 36938964) is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide.

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

The canonical SMILES for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide is O=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)c1ccccc1I.

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

The InChIKey is ZHYNAAYWMOWQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClIN4O/c21-16-10-9-13(23-20(27)14-6-3-4-7-17(14)22)12-15(16)19-25-24-18-8-2-1-5-11-26(18)19/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,23,27).

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

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide has a molecular weight of 492.75 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide is sourced from PubChem (CID 36938964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).