2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C19H11Cl2N5O6 — CID 177195959

IUPAC2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCn1nc(Oc2c(Cl)cc(-n3nc(C(=O)O)c(=O)[nH]c3=O)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C19H11Cl2N5O6/c1-25-17(28)10-5-3-2-4-9(10)16(24-25)32-14-11(20)6-8(7-12(14)21)26-19(31)22-15(27)13(23-26)18(29)30/h2-7H,1H3,(H,29,30)(H,22,27,31)
InChIKeyLONVABWAVQLACM-UHFFFAOYSA-N
MW476.23 g/mol
LogP1.97
Rot. Bonds4

About 2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 177195959) has the molecular formula C19H11Cl2N5O6 and a molecular weight of 476.23 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID177195959
Molecular FormulaC19H11Cl2N5O6
Molecular Weight476.23 g/mol
Exact Mass475.01
IUPAC Name2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCn1nc(Oc2c(Cl)cc(-n3nc(C(=O)O)c(=O)[nH]c3=O)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C19H11Cl2N5O6/c1-25-17(28)10-5-3-2-4-9(10)16(24-25)32-14-11(20)6-8(7-12(14)21)26-19(31)22-15(27)13(23-26)18(29)30/h2-7H,1H3,(H,29,30)(H,22,27,31)
InChIKeyLONVABWAVQLACM-UHFFFAOYSA-N
XLogP1.97
TPSA149.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 59834482
2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
CID 177195957
2-[3,5-dichloro-4-[(1-cyclopropyl-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 164765815
2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134090666
2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134123754
2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 162758009
2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 4186658
2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134100831
2-[3,5-dichloro-4-[[1-oxo-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 169002013
2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 75481580
2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134124119
2-(3,5-dichloro-4-methoxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
CID 166847894

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 177195959) is 2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is Cn1nc(Oc2c(Cl)cc(-n3nc(C(=O)O)c(=O)[nH]c3=O)cc2Cl)c2ccccc2c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is LONVABWAVQLACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N5O6/c1-25-17(28)10-5-3-2-4-9(10)16(24-25)32-14-11(20)6-8(7-12(14)21)26-19(31)22-15(27)13(23-26)18(29)30/h2-7H,1H3,(H,29,30)(H,22,27,31).
What are the key properties of 2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 476.23 g/mol, XLogP of 1.97, 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-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 177195959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).