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

C18H15Cl2FN6O4 — CID 155268303

IUPAC6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESNc1nn(-c2cc(Cl)c(Oc3cc(C4(F)CCCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H15Cl2FN6O4/c19-10-5-8(27-17(30)23-16(29)14(22)26-27)6-11(20)13(10)31-12-7-9(15(28)25-24-12)18(21)3-1-2-4-18/h5-7H,1-4H2,(H2,22,26)(H,25,28)(H,23,29,30)
InChIKeyVTHMHDHUTAWTPA-UHFFFAOYSA-N
MW469.26 g/mol
LogP2.42
Rot. Bonds4

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

6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 155268303) has the molecular formula C18H15Cl2FN6O4 and a molecular weight of 469.26 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID155268303
Molecular FormulaC18H15Cl2FN6O4
Molecular Weight469.26 g/mol
Exact Mass468.05
IUPAC Name6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESNc1nn(-c2cc(Cl)c(Oc3cc(C4(F)CCCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H15Cl2FN6O4/c19-10-5-8(27-17(30)23-16(29)14(22)26-27)6-11(20)13(10)31-12-7-9(15(28)25-24-12)18(21)3-1-2-4-18/h5-7H,1-4H2,(H2,22,26)(H,25,28)(H,23,29,30)
InChIKeyVTHMHDHUTAWTPA-UHFFFAOYSA-N
XLogP2.42
TPSA148.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.26
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 155268303) is 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is Nc1nn(-c2cc(Cl)c(Oc3cc(C4(F)CCCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is VTHMHDHUTAWTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN6O4/c19-10-5-8(27-17(30)23-16(29)14(22)26-27)6-11(20)13(10)31-12-7-9(15(28)25-24-12)18(21)3-1-2-4-18/h5-7H,1-4H2,(H2,22,26)(H,25,28)(H,23,29,30).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 469.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).