4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

C28H28F6N6O — CID 177328196

About 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (PubChem CID 177328196) has the molecular formula C28H28F6N6O and a molecular weight of 578.56 g/mol. Its IUPAC name is 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

Molecular Properties

• Compound Name: 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• PubChem CID: 177328196
• Molecular Formula: C28H28F6N6O
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.22
• IUPAC Name: 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• SMILES: Cc1cccc(F)c1.Cn1nc(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)nc1C(F)F
• InChI: InChI=1S/C21H21F5N6O.C7H7F/c1-31-19(17(22)23)28-18(30-31)15-10-13(12-6-3-2-4-7-12)20(33)32(29-15)11-16-14(21(24,25)26)8-5-9-27-16;1-6-3-2-4-7(8)5-6/h5,8-10,12,17H,2-4,6-7,11H2,1H3;2-5H,1H3
• InChIKey: NPYBSQMZSGMWGD-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 78.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The IUPAC name of 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (CID 177328196) is 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

What is the SMILES notation for 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The canonical SMILES for 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is Cc1cccc(F)c1.Cn1nc(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)nc1C(F)F.

What is the InChIKey of 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The InChIKey is NPYBSQMZSGMWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N6O.C7H7F/c1-31-19(17(22)23)28-18(30-31)15-10-13(12-6-3-2-4-7-12)20(33)32(29-15)11-16-14(21(24,25)26)8-5-9-27-16;1-6-3-2-4-7(8)5-6/h5,8-10,12,17H,2-4,6-7,11H2,1H3;2-5H,1H3.

What are the key properties of 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene has a molecular weight of 578.56 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177328196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).