2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane

C19H18Cl2N6O3S — CID 143395663

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
SMILESCC.CC(C)c1cc(Sc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H12Cl2N6O3S.C2H6/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25;1-2/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28);1-2H3
InChIKeyNJAMQAJWSBYGPJ-UHFFFAOYSA-N
MW481.37 g/mol
LogP3.48
Rot. Bonds4

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane (PubChem CID 143395663) has the molecular formula C19H18Cl2N6O3S and a molecular weight of 481.37 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
PubChem CID143395663
Molecular FormulaC19H18Cl2N6O3S
Molecular Weight481.37 g/mol
Exact Mass480.05
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
SMILESCC.CC(C)c1cc(Sc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H12Cl2N6O3S.C2H6/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25;1-2/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28);1-2H3
InChIKeyNJAMQAJWSBYGPJ-UHFFFAOYSA-N
XLogP3.48
TPSA137.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane (CID 143395663) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane is CC.CC(C)c1cc(Sc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The InChIKey is NJAMQAJWSBYGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6O3S.C2H6/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25;1-2/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28);1-2H3.
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane has a molecular weight of 481.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane is sourced from PubChem (CID 143395663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).