2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione

C21H16Cl2N6O4 — CID 172970581

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(-c4ccccn4)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C21H16Cl2N6O4/c1-10(2)12-9-16(26-27-19(12)30)33-18-13(22)7-11(8-14(18)23)29-21(32)25-20(31)17(28-29)15-5-3-4-6-24-15/h3-10H,1-2H3,(H,27,30)(H,25,31,32)
InChIKeyUNADITXKEXNMSR-UHFFFAOYSA-N
MW487.30 g/mol
LogP3.29
Rot. Bonds5

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione (PubChem CID 172970581) has the molecular formula C21H16Cl2N6O4 and a molecular weight of 487.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione
PubChem CID172970581
Molecular FormulaC21H16Cl2N6O4
Molecular Weight487.30 g/mol
Exact Mass486.06
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(-c4ccccn4)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C21H16Cl2N6O4/c1-10(2)12-9-16(26-27-19(12)30)33-18-13(22)7-11(8-14(18)23)29-21(32)25-20(31)17(28-29)15-5-3-4-6-24-15/h3-10H,1-2H3,(H,27,30)(H,25,31,32)
InChIKeyUNADITXKEXNMSR-UHFFFAOYSA-N
XLogP3.29
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione
CID 155268503
2-(3,5-dichloro-4-((6-oxo-5-(pyridin-2-ylmethyl)-1,6-dihydropyridazin-3-yl)oxy)phenyl)-6-methyl-1,2,4-triazine-3,5(2H,4H)-dione
CID 162482086
pyridin-3-yl-acetic acid 3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-4,5-dihydro-3H-[1,2,4]triazin-2-yl)-phenoxy]-5-isopropyl-6-oxo-6H-pyridazin-1-ylmethyl ester
CID 25230750
isonicotinic acid 3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-4,5-dihydro-3H-[1,2,4]triazin-2-yl)-phenoxy]-5-isopropyl-6-oxo-6H-pyridazin-1-ylmethyl ester
CID 25230804
2-[3,5-dichloro-4-[[6-oxo-5-(pyridin-2-ylmethyl)-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazinane-3,5-dione
CID 149003542
6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155268225
6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155268358
6-amino-2-[3,5-dichloro-4-[(6-oxo-5-pyrazolo[1,5-a]pyridin-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155268411
2-(3,5-dichloro-4-((5-(5-methylpyridin-3-yl)-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)-1,2,4-triazine-3,5(2H,4H)-dione
CID 155268440
2-[3,5-dichloro-4-[[4-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155268446
tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 155268470
6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155268472

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione (CID 172970581) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(-c4ccccn4)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione?
The InChIKey is UNADITXKEXNMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O4/c1-10(2)12-9-16(26-27-19(12)30)33-18-13(22)7-11(8-14(18)23)29-21(32)25-20(31)17(28-29)15-5-3-4-6-24-15/h3-10H,1-2H3,(H,27,30)(H,25,31,32).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione has a molecular weight of 487.30 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-pyridin-2-yl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 172970581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).