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

C17H14Cl2N6O4 — CID 90077926

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-methanimidoyl-1,2,4-triazine-3,5-dione
SMILES[H]/N=C/c1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H14Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-7,20H,1-2H3,(H,23,26)(H,21,27,28)/b20-6+
InChIKeyQXYJNGTWCVLHFO-CGOBSMCZSA-N
MW437.24 g/mol
LogP2.22
Rot. Bonds5

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-methanimidoyl-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-methanimidoyl-1,2,4-triazine-3,5-dione (PubChem CID 90077926) has the molecular formula C17H14Cl2N6O4 and a molecular weight of 437.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-methanimidoyl-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-methanimidoyl-1,2,4-triazine-3,5-dione
PubChem CID90077926
Molecular FormulaC17H14Cl2N6O4
Molecular Weight437.24 g/mol
Exact Mass436.05
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-methanimidoyl-1,2,4-triazine-3,5-dione
SMILES[H]/N=C/c1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H14Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-7,20H,1-2H3,(H,23,26)(H,21,27,28)/b20-6+
InChIKeyQXYJNGTWCVLHFO-CGOBSMCZSA-N
XLogP2.22
TPSA146.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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-methanimidoyl-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-methanimidoyl-1,2,4-triazine-3,5-dione (CID 90077926) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-methanimidoyl-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-methanimidoyl-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-methanimidoyl-1,2,4-triazine-3,5-dione is [H]/N=C/c1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[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-methanimidoyl-1,2,4-triazine-3,5-dione?
The InChIKey is QXYJNGTWCVLHFO-CGOBSMCZSA-N. The full InChI is InChI=1S/C17H14Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-7,20H,1-2H3,(H,23,26)(H,21,27,28)/b20-6+.
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-methanimidoyl-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-methanimidoyl-1,2,4-triazine-3,5-dione has a molecular weight of 437.24 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 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-methanimidoyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 90077926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).