2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C22H11Cl2F3N6O3 — CID 163231008

About 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 163231008) has the molecular formula C22H11Cl2F3N6O3 and a molecular weight of 535.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 163231008
• Molecular Formula: C22H11Cl2F3N6O3
• Molecular Weight: 535.27 g/mol
• Exact Mass: 534.02
• IUPAC Name: 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: N#Cc1nn(-c2cc(Cl)c(Cc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)n3)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H11Cl2F3N6O3/c23-16-8-14(33-21(36)29-20(35)18(10-28)31-33)9-17(24)15(16)7-12-4-5-19(34)32(30-12)13-3-1-2-11(6-13)22(25,26)27/h1-6,8-9H,7H2,(H,29,35,36)
• InChIKey: MRRVCHAYQKJVKF-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 126.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.27
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 163231008) is 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

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

The canonical SMILES for 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Cc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)n3)c(Cl)c2)c(=O)[nH]c1=O.

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

The InChIKey is MRRVCHAYQKJVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2F3N6O3/c23-16-8-14(33-21(36)29-20(35)18(10-28)31-33)9-17(24)15(16)7-12-4-5-19(34)32(30-12)13-3-1-2-11(6-13)22(25,26)27/h1-6,8-9H,7H2,(H,29,35,36).

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

2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 535.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 163231008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).