2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione

C16H13Cl2N5O5S — CID 15981278

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(S(=O)(=O)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C16H13Cl2N5O5S/c1-7(2)9-5-13(21-22-15(9)25)29(27,28)14-10(17)3-8(4-11(14)18)23-16(26)20-12(24)6-19-23/h3-7H,1-2H3,(H,22,25)(H,20,24,26)
InChIKeyFLCRQFBWKJIFKP-UHFFFAOYSA-N
MW458.28 g/mol
LogP1.27
Rot. Bonds4

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 15981278) has the molecular formula C16H13Cl2N5O5S and a molecular weight of 458.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID15981278
Molecular FormulaC16H13Cl2N5O5S
Molecular Weight458.28 g/mol
Exact Mass457.00
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(S(=O)(=O)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C16H13Cl2N5O5S/c1-7(2)9-5-13(21-22-15(9)25)29(27,28)14-10(17)3-8(4-11(14)18)23-16(26)20-12(24)6-19-23/h3-7H,1-2H3,(H,22,25)(H,20,24,26)
InChIKeyFLCRQFBWKJIFKP-UHFFFAOYSA-N
XLogP1.27
TPSA147.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione (CID 15981278) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione is CC(C)c1cc(S(=O)(=O)c2c(Cl)cc(-n3ncc(=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)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is FLCRQFBWKJIFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O5S/c1-7(2)9-5-13(21-22-15(9)25)29(27,28)14-10(17)3-8(4-11(14)18)23-16(26)20-12(24)6-19-23/h3-7H,1-2H3,(H,22,25)(H,20,24,26).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 458.28 g/mol, XLogP of 1.27, 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)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 15981278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).