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

C18H14Cl2N6O3S — CID 59834444

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

2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 59834444) has the molecular formula C18H14Cl2N6O3S and a molecular weight of 465.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 59834444
• Molecular Formula: C18H14Cl2N6O3S
• Molecular Weight: 465.32 g/mol
• Exact Mass: 464.02
• IUPAC Name: 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: CC(C)c1cc(Sc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O
• InChI: InChI=1S/C18H14Cl2N6O3S/c1-8(2)10-6-14(24-25(3)17(10)28)30-15-11(19)4-9(5-12(15)20)26-18(29)22-16(27)13(7-21)23-26/h4-6,8H,1-3H3,(H,22,27,29)
• InChIKey: ULYIUFDBNNHBRG-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 126.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.32
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 59834444) is 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)c1cc(Sc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O.

What is the InChIKey of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is ULYIUFDBNNHBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O3S/c1-8(2)10-6-14(24-25(3)17(10)28)30-15-11(19)4-9(5-12(15)20)26-18(29)22-16(27)13(7-21)23-26/h4-6,8H,1-3H3,(H,22,27,29).

What are the key properties of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 465.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 59834444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).