2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C21H13Cl2FN6O4 — CID 167274888

About 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167274888) has the molecular formula C21H13Cl2FN6O4 and a molecular weight of 503.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 167274888
• Molecular Formula: C21H13Cl2FN6O4
• Molecular Weight: 503.28 g/mol
• Exact Mass: 502.04
• IUPAC Name: 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: N#Cc1nn(-c2cc(Cl)c(OC3=NN(Cc4ccc(F)cc4)C(O)C=C3)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H13Cl2FN6O4/c22-14-7-13(30-21(33)26-20(32)16(9-25)27-30)8-15(23)19(14)34-17-5-6-18(31)29(28-17)10-11-1-3-12(24)4-2-11/h1-8,18,31H,10H2,(H,26,32,33)
• InChIKey: KQJNFUYFCYDUBH-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 136.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.28
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167274888) is 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(OC3=NN(Cc4ccc(F)cc4)C(O)C=C3)c(Cl)c2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is KQJNFUYFCYDUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN6O4/c22-14-7-13(30-21(33)26-20(32)16(9-25)27-30)8-15(23)19(14)34-17-5-6-18(31)29(28-17)10-11-1-3-12(24)4-2-11/h1-8,18,31H,10H2,(H,26,32,33).

What are the key properties of 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 503.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[2-[(4-fluorophenyl)methyl]-3-hydroxy-3H-pyridazin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167274888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).