N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C14H9F2IN4O — CID 86880713

About N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 86880713) has the molecular formula C14H9F2IN4O and a molecular weight of 414.15 g/mol. Its IUPAC name is N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 86880713
• Molecular Formula: C14H9F2IN4O
• Molecular Weight: 414.15 g/mol
• Exact Mass: 413.98
• IUPAC Name: N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: Cc1nnc2ccc(C(=O)Nc3cc(F)c(I)c(F)c3)cn12
• InChI: InChI=1S/C14H9F2IN4O/c1-7-19-20-12-3-2-8(6-21(7)12)14(22)18-9-4-10(15)13(17)11(16)5-9/h2-6H,1H3,(H,18,22)
• InChIKey: BSVRBUSJYAUIBH-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.15
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 86880713) is N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Cc1nnc2ccc(C(=O)Nc3cc(F)c(I)c(F)c3)cn12.

What is the InChIKey of N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is BSVRBUSJYAUIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2IN4O/c1-7-19-20-12-3-2-8(6-21(7)12)14(22)18-9-4-10(15)13(17)11(16)5-9/h2-6H,1H3,(H,18,22).

What are the key properties of N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 414.15 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluoro-4-iodophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 86880713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).