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

C17H15Cl2N5O3 — CID 15981241

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Cc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H15Cl2N5O3/c1-8(2)11-3-9(22-23-16(11)26)4-12-13(18)5-10(6-14(12)19)24-17(27)21-15(25)7-20-24/h3,5-8H,4H2,1-2H3,(H,23,26)(H,21,25,27)
InChIKeyVNNFGQVGJFFVJX-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.03
Rot. Bonds4

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

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 15981241) has the molecular formula C17H15Cl2N5O3 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]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)methyl]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID15981241
Molecular FormulaC17H15Cl2N5O3
Molecular Weight408.25 g/mol
Exact Mass407.06
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Cc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H15Cl2N5O3/c1-8(2)11-3-9(22-23-16(11)26)4-12-13(18)5-10(6-14(12)19)24-17(27)21-15(25)7-20-24/h3,5-8H,4H2,1-2H3,(H,23,26)(H,21,25,27)
InChIKeyVNNFGQVGJFFVJX-UHFFFAOYSA-N
XLogP2.03
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)methyl]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)methyl]phenyl]-1,2,4-triazine-3,5-dione (CID 15981241) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]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)methyl]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)methyl]phenyl]-1,2,4-triazine-3,5-dione is CC(C)c1cc(Cc2c(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)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is VNNFGQVGJFFVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3/c1-8(2)11-3-9(22-23-16(11)26)4-12-13(18)5-10(6-14(12)19)24-17(27)21-15(25)7-20-24/h3,5-8H,4H2,1-2H3,(H,23,26)(H,21,25,27).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 408.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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)methyl]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 15981241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).