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

C16H11Cl2N5O4 — CID 175042167

IUPAC2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Oc3cc(C4CC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H11Cl2N5O4/c17-10-3-8(23-16(26)20-12(24)6-19-23)4-11(18)14(10)27-13-5-9(7-1-2-7)15(25)22-21-13/h3-7H,1-2H2,(H,22,25)(H,20,24,26)
InChIKeyAIIURIYEBUSIKG-UHFFFAOYSA-N
MW408.20 g/mol
LogP1.98
Rot. Bonds4

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

2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 175042167) has the molecular formula C16H11Cl2N5O4 and a molecular weight of 408.20 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID175042167
Molecular FormulaC16H11Cl2N5O4
Molecular Weight408.20 g/mol
Exact Mass407.02
IUPAC Name2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Oc3cc(C4CC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H11Cl2N5O4/c17-10-3-8(23-16(26)20-12(24)6-19-23)4-11(18)14(10)27-13-5-9(7-1-2-7)15(25)22-21-13/h3-7H,1-2H2,(H,22,25)(H,20,24,26)
InChIKeyAIIURIYEBUSIKG-UHFFFAOYSA-N
XLogP1.98
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 175042167) is 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cc(Cl)c(Oc3cc(C4CC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is AIIURIYEBUSIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5O4/c17-10-3-8(23-16(26)20-12(24)6-19-23)4-11(18)14(10)27-13-5-9(7-1-2-7)15(25)22-21-13/h3-7H,1-2H2,(H,22,25)(H,20,24,26).
What are the key properties of 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 408.20 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 175042167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).