2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile

C18H14Cl2N6O4 — CID 155268716

IUPAC2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(CC#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H14Cl2N6O4/c1-8(2)10-7-14(23-24-16(10)27)30-15-11(19)5-9(6-12(15)20)26-18(29)22-17(28)13(25-26)3-4-21/h5-8H,3H2,1-2H3,(H,24,27)(H,22,28,29)
InChIKeyNZWODHZZYHEPCB-UHFFFAOYSA-N
MW449.25 g/mol
LogP2.29
Rot. Bonds5

About 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile

2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile (PubChem CID 155268716) has the molecular formula C18H14Cl2N6O4 and a molecular weight of 449.25 g/mol. Its IUPAC name is 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile
PubChem CID155268716
Molecular FormulaC18H14Cl2N6O4
Molecular Weight449.25 g/mol
Exact Mass448.05
IUPAC Name2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(CC#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H14Cl2N6O4/c1-8(2)10-7-14(23-24-16(10)27)30-15-11(19)5-9(6-12(15)20)26-18(29)22-17(28)13(25-26)3-4-21/h5-8H,3H2,1-2H3,(H,24,27)(H,22,28,29)
InChIKeyNZWODHZZYHEPCB-UHFFFAOYSA-N
XLogP2.29
TPSA146.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile?
The IUPAC name of 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile (CID 155268716) is 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile.
What is the SMILES notation for 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile?
The canonical SMILES for 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CC#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile?
The InChIKey is NZWODHZZYHEPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O4/c1-8(2)10-7-14(23-24-16(10)27)30-15-11(19)5-9(6-12(15)20)26-18(29)22-17(28)13(25-26)3-4-21/h5-8H,3H2,1-2H3,(H,24,27)(H,22,28,29).
What are the key properties of 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile?
2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile has a molecular weight of 449.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile is sourced from PubChem (CID 155268716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).