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

C17H15Cl2N5O5 — CID 164606551

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3NC(=CO)C(=O)NC3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H15Cl2N5O5/c1-7(2)9-5-13(21-22-15(9)26)29-14-10(18)3-8(4-11(14)19)24-17(28)20-16(27)12(6-25)23-24/h3-7,23,25H,1-2H3,(H,22,26)(H,20,27,28)
InChIKeyONSQJZKIPZWEMK-UHFFFAOYSA-N
MW440.24 g/mol
LogP2.95
Rot. Bonds4

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

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione (PubChem CID 164606551) has the molecular formula C17H15Cl2N5O5 and a molecular weight of 440.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione
PubChem CID164606551
Molecular FormulaC17H15Cl2N5O5
Molecular Weight440.24 g/mol
Exact Mass439.05
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3NC(=CO)C(=O)NC3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H15Cl2N5O5/c1-7(2)9-5-13(21-22-15(9)26)29-14-10(18)3-8(4-11(14)19)24-17(28)20-16(27)12(6-25)23-24/h3-7,23,25H,1-2H3,(H,22,26)(H,20,27,28)
InChIKeyONSQJZKIPZWEMK-UHFFFAOYSA-N
XLogP2.95
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-(hydroxymethylidene)-1,2,4-triazinane-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-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione (CID 164606551) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethylidene)-1,2,4-triazinane-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-(hydroxymethylidene)-1,2,4-triazinane-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-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione is CC(C)c1cc(Oc2c(Cl)cc(N3NC(=CO)C(=O)NC3=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-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione?
The InChIKey is ONSQJZKIPZWEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O5/c1-7(2)9-5-13(21-22-15(9)26)29-14-10(18)3-8(4-11(14)19)24-17(28)20-16(27)12(6-25)23-24/h3-7,23,25H,1-2H3,(H,22,26)(H,20,27,28).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione has a molecular weight of 440.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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-(hydroxymethylidene)-1,2,4-triazinane-3,5-dione is sourced from PubChem (CID 164606551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).