N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C17H13ClF2N6O3S — CID 138718317

About N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 138718317) has the molecular formula C17H13ClF2N6O3S and a molecular weight of 454.85 g/mol. Its IUPAC name is N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• PubChem CID: 138718317
• Molecular Formula: C17H13ClF2N6O3S
• Molecular Weight: 454.85 g/mol
• Exact Mass: 454.04
• IUPAC Name: N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#CC2=CN=C(N)NN2)c1F
• InChI: InChI=1S/C17H13ClF2N6O3S/c1-29-16-14(6-9(18)7-22-16)30(27,28)26-13-5-4-12(19)11(15(13)20)3-2-10-8-23-17(21)25-24-10/h4-8,24,26H,1H3,(H3,21,23,25)
• InChIKey: TYOFJOFBFJOMES-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 130.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.85
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The IUPAC name of N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 138718317) is N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#CC2=CN=C(N)NN2)c1F.

What is the InChIKey of N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The InChIKey is TYOFJOFBFJOMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N6O3S/c1-29-16-14(6-9(18)7-22-16)30(27,28)26-13-5-4-12(19)11(15(13)20)3-2-10-8-23-17(21)25-24-10/h4-8,24,26H,1H3,(H3,21,23,25).

What are the key properties of N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 454.85 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-amino-1,2-dihydro-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 138718317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).