8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one

C28H20ClF3N6O2 — CID 59177891

About 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one

8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one (PubChem CID 59177891) has the molecular formula C28H20ClF3N6O2 and a molecular weight of 564.96 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one.

Molecular Properties

• Compound Name: 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one
• PubChem CID: 59177891
• Molecular Formula: C28H20ClF3N6O2
• Molecular Weight: 564.96 g/mol
• Exact Mass: 564.13
• IUPAC Name: 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one
• SMILES: [C-]#[N+]c1ccc(-c2c(-c3ccc(Cl)cc3)c3nnc([C@@H](C)O)n3n(Cc3ccc(C(F)(F)F)nc3C)c2=O)cc1
• InChI: InChI=1S/C28H20ClF3N6O2/c1-15-19(8-13-22(34-15)28(30,31)32)14-37-27(40)24(18-6-11-21(33-3)12-7-18)23(17-4-9-20(29)10-5-17)26-36-35-25(16(2)39)38(26)37/h4-13,16,39H,14H2,1-2H3/t16-/m1/s1
• InChIKey: FSVXVNLTEKDNJJ-MRXNPFEDSA-N
• XLogP: 6.25
• TPSA: 89.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.96
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?

The IUPAC name of 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one (CID 59177891) is 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one.

What is the SMILES notation for 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?

The canonical SMILES for 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one is [C-]#[N+]c1ccc(-c2c(-c3ccc(Cl)cc3)c3nnc([C@@H](C)O)n3n(Cc3ccc(C(F)(F)F)nc3C)c2=O)cc1.

What is the InChIKey of 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?

The InChIKey is FSVXVNLTEKDNJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H20ClF3N6O2/c1-15-19(8-13-22(34-15)28(30,31)32)14-37-27(40)24(18-6-11-21(33-3)12-7-18)23(17-4-9-20(29)10-5-17)26-36-35-25(16(2)39)38(26)37/h4-13,16,39H,14H2,1-2H3/t16-/m1/s1.

What are the key properties of 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?

8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one has a molecular weight of 564.96 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorophenyl)-3-[(1R)-1-hydroxyethyl]-7-(4-isocyanophenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one is sourced from PubChem (CID 59177891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).