2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C19H14Cl2N6O5 — CID 155363981

IUPAC2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCOC1CCCc2c(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)n[nH]c(=O)c21
InChIInChI=1S/C19H14Cl2N6O5/c1-31-13-4-2-3-9-14(13)17(29)24-25-18(9)32-15-10(20)5-8(6-11(15)21)27-19(30)23-16(28)12(7-22)26-27/h5-6,13H,2-4H2,1H3,(H,24,29)(H,23,28,30)
InChIKeySTSHAUGZFYOWAI-UHFFFAOYSA-N
MW477.26 g/mol
LogP2.00
Rot. Bonds4

About 2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155363981) has the molecular formula C19H14Cl2N6O5 and a molecular weight of 477.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155363981
Molecular FormulaC19H14Cl2N6O5
Molecular Weight477.26 g/mol
Exact Mass476.04
IUPAC Name2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCOC1CCCc2c(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)n[nH]c(=O)c21
InChIInChI=1S/C19H14Cl2N6O5/c1-31-13-4-2-3-9-14(13)17(29)24-25-18(9)32-15-10(20)5-8(6-11(15)21)27-19(30)23-16(28)12(7-22)26-27/h5-6,13H,2-4H2,1H3,(H,24,29)(H,23,28,30)
InChIKeySTSHAUGZFYOWAI-UHFFFAOYSA-N
XLogP2.00
TPSA155.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155363981) is 2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is COC1CCCc2c(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)n[nH]c(=O)c21.
What is the InChIKey of 2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is STSHAUGZFYOWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N6O5/c1-31-13-4-2-3-9-14(13)17(29)24-25-18(9)32-15-10(20)5-8(6-11(15)21)27-19(30)23-16(28)12(7-22)26-27/h5-6,13H,2-4H2,1H3,(H,24,29)(H,23,28,30).
What are the key properties of 2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 477.26 g/mol, XLogP of 2.00, 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-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155363981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).