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

C19H16Cl2N6O3 — CID 159467590

About 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile (PubChem CID 159467590) has the molecular formula C19H16Cl2N6O3 and a molecular weight of 447.28 g/mol. Its IUPAC name is 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile
• PubChem CID: 159467590
• Molecular Formula: C19H16Cl2N6O3
• Molecular Weight: 447.28 g/mol
• Exact Mass: 446.07
• IUPAC Name: 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile
• SMILES: C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)N=C1CC#N
• InChI: InChI=1S/C19H16Cl2N6O3/c1-9(2)12-8-16(24-25-18(12)28)30-17-13(20)6-11(7-14(17)21)27-19(29)23-10(3)15(26-27)4-5-22/h6-9H,3-4H2,1-2H3,(H,23,29)(H,25,28)
• InChIKey: YPXFAFWUNBCFIS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 123.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.28
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile (CID 159467590) is 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)N=C1CC#N.

What is the InChIKey of 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile?

The InChIKey is YPXFAFWUNBCFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O3/c1-9(2)12-8-16(24-25-18(12)28)30-17-13(20)6-11(7-14(17)21)27-19(29)23-10(3)15(26-27)4-5-22/h6-9H,3-4H2,1-2H3,(H,23,29)(H,25,28).

What are the key properties of 2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile has a molecular weight of 447.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile is sourced from PubChem (CID 159467590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).