2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C21H19Cl2FN4O — CID 55547668

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

2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 55547668) has the molecular formula C21H19Cl2FN4O and a molecular weight of 433.31 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
• PubChem CID: 55547668
• Molecular Formula: C21H19Cl2FN4O
• Molecular Weight: 433.31 g/mol
• Exact Mass: 432.09
• IUPAC Name: 2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
• SMILES: Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1cc(F)c(Cl)cc1Cl
• InChI: InChI=1S/C21H19Cl2FN4O/c1-12-6-7-13(20-27-26-19-5-3-2-4-8-28(19)20)9-18(12)25-21(29)14-10-17(24)16(23)11-15(14)22/h6-7,9-11H,2-5,8H2,1H3,(H,25,29)
• InChIKey: KMSRXPOABNYELQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.31
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 55547668) is 2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1cc(F)c(Cl)cc1Cl.

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

The InChIKey is KMSRXPOABNYELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O/c1-12-6-7-13(20-27-26-19-5-3-2-4-8-28(19)20)9-18(12)25-21(29)14-10-17(24)16(23)11-15(14)22/h6-7,9-11H,2-5,8H2,1H3,(H,25,29).

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

2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 433.31 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 55547668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).