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

C21H11Cl2FN6O3 — CID 163231007

IUPAC2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Cc3ccc(=O)n(-c4cccc(F)c4)n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H11Cl2FN6O3/c22-16-8-14(30-21(33)26-20(32)18(10-25)28-30)9-17(23)15(16)7-12-4-5-19(31)29(27-12)13-3-1-2-11(24)6-13/h1-6,8-9H,7H2,(H,26,32,33)
InChIKeyCGUGTBZHGHUYSN-UHFFFAOYSA-N
MW485.26 g/mol
LogP2.38
Rot. Bonds4

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

2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 163231007) has the molecular formula C21H11Cl2FN6O3 and a molecular weight of 485.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID163231007
Molecular FormulaC21H11Cl2FN6O3
Molecular Weight485.26 g/mol
Exact Mass484.03
IUPAC Name2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Cc3ccc(=O)n(-c4cccc(F)c4)n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H11Cl2FN6O3/c22-16-8-14(30-21(33)26-20(32)18(10-25)28-30)9-17(23)15(16)7-12-4-5-19(31)29(27-12)13-3-1-2-11(24)6-13/h1-6,8-9H,7H2,(H,26,32,33)
InChIKeyCGUGTBZHGHUYSN-UHFFFAOYSA-N
XLogP2.38
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Related Compounds

Letrazuril
CID 59745
2-[3,5-Dichloro-4-(5-isopropyl-6-oxo-1,6-dihydro-pyridazin-3-ylmethyl)-phenyl]-3,5-dioxo-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carbonitrile
CID 15981240
2-[3,5-Dichloro-4-(5-isopropyl-6-oxo-1,6-dihydro-pyridazin-3-ylmethyl)-phenyl]-[1,2,4]triazine-3,5-dione
CID 15981241
2-[3,5-Dichloro-4-(5-isopropyl-1-methyl-6-oxo-1,6-dihydro-pyridazin-3-ylmethyl)-phenyl]-3,5-dioxo-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carbonitrile
CID 15981279
(2S)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile
CID 76959722
(2R)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile
CID 76959723
2-[2-Chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile
CID 11667579
2-[3,5-Dichloro-4-[(4-chlorophenyl)-fluoromethyl]phenyl]-1,2,4-triazine-3,5-dione
CID 20641500
2-[3,5-Dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione
CID 20641501
2-[3-Chloro-4-[1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyanoethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 21288235
2-[3-Chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 21288246
2-[3,5-Dichloro-4-[chloro-(4-fluorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione
CID 21288266

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 163231007) is 2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Cc3ccc(=O)n(-c4cccc(F)c4)n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is CGUGTBZHGHUYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2FN6O3/c22-16-8-14(30-21(33)26-20(32)18(10-25)28-30)9-17(23)15(16)7-12-4-5-19(31)29(27-12)13-3-1-2-11(24)6-13/h1-6,8-9H,7H2,(H,26,32,33).
What are the key properties of 2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 485.26 g/mol, XLogP of 2.38, 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-[[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 163231007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).