2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

C20H21FN6O — CID 167305211

About 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 167305211) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

• Compound Name: 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
• PubChem CID: 167305211
• Molecular Formula: C20H21FN6O
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.18
• IUPAC Name: 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
• SMILES: CNC1CCC(F)/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C1
• InChI: InChI=1S/C20H21FN6O/c1-22-14-2-5-18(21)13(8-14)9-15-11-24-20(26-25-15)17-4-3-16(10-19(17)28)27-7-6-23-12-27/h3-4,6-7,9-12,14,18,22,28H,2,5,8H2,1H3/b13-9-
• InChIKey: WCUOSQRTUJPSMW-LCYFTJDESA-N
• XLogP: 2.92
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?

The IUPAC name of 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (CID 167305211) is 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.

What is the SMILES notation for 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?

The canonical SMILES for 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is CNC1CCC(F)/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C1.

What is the InChIKey of 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?

The InChIKey is WCUOSQRTUJPSMW-LCYFTJDESA-N. The full InChI is InChI=1S/C20H21FN6O/c1-22-14-2-5-18(21)13(8-14)9-15-11-24-20(26-25-15)17-4-3-16(10-19(17)28)27-7-6-23-12-27/h3-4,6-7,9-12,14,18,22,28H,2,5,8H2,1H3/b13-9-.

What are the key properties of 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?

2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 380.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167305211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).