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

C19H17Cl2FN6O3 — CID 158382056

IUPAC6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4(F)CCCC4)c(=O)[nH]n3)c(Cl)c2)N=C1N
InChIInChI=1S/C19H17Cl2FN6O3/c1-9-16(23)27-28(18(30)24-9)10-6-12(20)15(13(21)7-10)31-14-8-11(17(29)26-25-14)19(22)4-2-3-5-19/h6-8H,1-5H2,(H2,23,27)(H,24,30)(H,26,29)
InChIKeyPCDCFQKJDXNYPQ-UHFFFAOYSA-N
MW467.29 g/mol
LogP3.92
Rot. Bonds4

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

6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one (PubChem CID 158382056) has the molecular formula C19H17Cl2FN6O3 and a molecular weight of 467.29 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
PubChem CID158382056
Molecular FormulaC19H17Cl2FN6O3
Molecular Weight467.29 g/mol
Exact Mass466.07
IUPAC Name6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4(F)CCCC4)c(=O)[nH]n3)c(Cl)c2)N=C1N
InChIInChI=1S/C19H17Cl2FN6O3/c1-9-16(23)27-28(18(30)24-9)10-6-12(20)15(13(21)7-10)31-14-8-11(17(29)26-25-14)19(22)4-2-3-5-19/h6-8H,1-5H2,(H2,23,27)(H,24,30)(H,26,29)
InChIKeyPCDCFQKJDXNYPQ-UHFFFAOYSA-N
XLogP3.92
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]-5-methylidene-1,2,4-triazin-3-one?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one (CID 158382056) is 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one is C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4(F)CCCC4)c(=O)[nH]n3)c(Cl)c2)N=C1N.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The InChIKey is PCDCFQKJDXNYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN6O3/c1-9-16(23)27-28(18(30)24-9)10-6-12(20)15(13(21)7-10)31-14-8-11(17(29)26-25-14)19(22)4-2-3-5-19/h6-8H,1-5H2,(H2,23,27)(H,24,30)(H,26,29).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
6-amino-2-[3,5-dichloro-4-[[5-(1-fluorocyclopentyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one has a molecular weight of 467.29 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]-5-methylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 158382056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).