2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C19H16Cl2N6O3 — CID 167274623

IUPAC2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(c1ccc(=O)n(C(C)C)n1)c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C19H16Cl2N6O3/c1-9(2)26-16(28)5-4-14(24-26)10(3)17-12(20)6-11(7-13(17)21)27-19(30)23-18(29)15(8-22)25-27/h4-7,9-10H,1-3H3,(H,23,29,30)
InChIKeyALPZKYNFXBZCTD-UHFFFAOYSA-N
MW447.28 g/mol
LogP2.39
Rot. Bonds4

About 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167274623) has the molecular formula C19H16Cl2N6O3 and a molecular weight of 447.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167274623
Molecular FormulaC19H16Cl2N6O3
Molecular Weight447.28 g/mol
Exact Mass446.07
IUPAC Name2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(c1ccc(=O)n(C(C)C)n1)c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C19H16Cl2N6O3/c1-9(2)26-16(28)5-4-14(24-26)10(3)17-12(20)6-11(7-13(17)21)27-19(30)23-18(29)15(8-22)25-27/h4-7,9-10H,1-3H3,(H,23,29,30)
InChIKeyALPZKYNFXBZCTD-UHFFFAOYSA-N
XLogP2.39
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167274623) is 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(c1ccc(=O)n(C(C)C)n1)c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ALPZKYNFXBZCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O3/c1-9(2)26-16(28)5-4-14(24-26)10(3)17-12(20)6-11(7-13(17)21)27-19(30)23-18(29)15(8-22)25-27/h4-7,9-10H,1-3H3,(H,23,29,30).
What are the key properties of 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 447.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167274623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).